Camphor, MP2/6-31G(d,p) E(MP2)=-464.4808100187 27 C -0.5732797838 1.8723783746 -1.1043282122 12.00000000 H -1.4664537906 1.8230666338 -1.7304749444 1.00782500 H -0.7800102054 2.5736327266 -0.2906086528 1.00782500 H 0.2497419303 2.2664729503 -1.7056998598 1.00782500 C -0.2444290893 0.4950567970 -0.5652434703 12.00000000 C 0.9359596770 0.3229503344 0.4360813150 12.00000000 C -1.3750540229 -0.1432554787 0.2397358758 12.00000000 O -2.5518373517 0.1951914480 0.2385683210 15.99491500 C -0.7526671497 -1.2953338578 1.0459923913 12.00000000 C 0.7179680940 -1.2104610732 0.6085659559 12.00000000 H 1.4194042601 -1.7014953935 1.2905038216 1.00782500 C 2.3032838400 0.6827576557 -0.1459582337 12.00000000 C 0.7474168020 1.1256187612 1.7312004624 12.00000000 H -0.9032192745 -1.1206413851 2.1163341802 1.00782500 H -1.2323548404 -2.2480320825 0.7984988880 1.00782500 C 0.0796318084 -0.5819240476 -1.6436634316 12.00000000 C 0.7751768914 -1.7246766118 -0.8471064823 12.00000000 H 1.8024243712 -1.8777435114 -1.1818515383 1.00782500 H 0.2586413864 -2.6834401148 -0.9523103322 1.00782500 H -0.8266867411 -0.9125311263 -2.1589640755 1.00782500 H 0.7376572027 -0.1512009787 -2.4045133979 1.00782500 H 3.0886750505 0.4054737575 0.5641311703 1.00782500 H 2.3733336596 1.7626918076 -0.3125425231 1.00782500 H 2.5164005676 0.1845031453 -1.0931303748 1.00782500 H 0.9044459674 2.1918856864 1.5395482862 1.00782500 H 1.4796068518 0.8120714061 2.4817601288 1.00782500 H -0.2466288665 1.0175573443 2.1669514435 1.00782500 | |__ Scaled with scaling factors from planar moments: a-axis = 1.0010939365 b-axis = 1.0036690726 c-axis = 1.0037917600 Rotational constants: Unscaled: 1457.767561 1188.315214 1101.849213 Ref: 1446.968980 1183.367110 1097.101030 Scaled: 1446.968980 1183.367110 1097.101030 Ref-Scaled: 0.000000 0.000000 0.000000 Moments of inertia: Unscaled: 346.680145 425.290414 458.664456 Ref: 349.267384 427.068714 460.649527 Scaled: 349.267384 427.068714 460.649527 Ref-Scaled: 0.000000 0.000000 0.000000 Planar moments: Unscaled: 268.637363 190.027093 156.653052 Ref: 269.225428 191.424098 157.843286 Scaled: 269.225428 191.424098 157.843286 Ref-Scaled: 0.000000 0.000000 0.000000 SUM I(ref-scld)**2 = 0.000000 Scaled prediction for the parent and all single 13C species using data from file: camph.cor 13C 0 1 5 6 7 9 10 12 13 16 17 A 1446.96898 1427.79298 1444.64276 1445.76491 1446.65292 1435.68568 1439.47571 1445.08563 1429.67275 1434.52287 1431.99368 B 1183.36711 1179.38631 1182.32646 1180.42803 1178.00920 1178.90882 1180.94089 1168.75660 1173.91923 1176.01421 1179.83202 C 1097.10103 1087.78969 1096.37193 1094.77383 1092.58002 1091.66110 1092.37860 1083.56633 1092.47218 1096.21315 1088.53213 Pa 269.22543 269.57231 269.28534 270.10126 271.11155 269.80822 269.75078 274.54416 269.80716 269.23193 269.85209 Pb 191.42410 195.02032 191.67052 191.52748 191.44410 193.13680 192.89017 191.85928 192.79416 191.79069 194.42366 Pc 157.84329 158.93790 158.15927 158.03078 157.89959 158.87554 158.19534 157.86329 160.69867 160.50698 158.49624 Differences from parent: 0 1 5 6 7 9 10 12 13 16 17 A 0.00000 -19.17600 -2.32622 -1.20407 -0.31606 -11.28330 -7.49327 -1.88335 -17.29623 -12.44611 -14.97530 B 0.00000 -3.98080 -1.04065 -2.93908 -5.35791 -4.45829 -2.42622 -14.61051 -9.44788 -7.35290 -3.53509 C 0.00000 -9.31134 -0.72910 -2.32720 -4.52101 -5.43993 -4.72243 -13.53470 -4.62885 -0.88788 -8.56890 Pa 0.00000 0.34688 0.05991 0.87584 1.88612 0.58280 0.52535 5.31874 0.58173 0.00651 0.62666 Pb 0.00000 3.59623 0.24642 0.10338 0.02001 1.71270 1.46607 0.43518 1.37006 0.36660 2.99957 Pc 0.00000 1.09462 0.31598 0.18750 0.05630 1.03225 0.35206 0.02001 2.85539 2.66369 0.65295