! SALICYL ALDEHYDE ! 15 13C1 -0.27080 0.00554 -0.55739 0.00269 0.0 0.0 13C2 -0.04643 0.0323 0.81779 0.00183 0.0 0.0 13C3 1.29448 0.00116 1.27095 0.00118 0.0 0.0 13C4 2.33528 0.00064 0.34591 0.00434 0.0 0.0 13C5 2.08570 0.00072 -1.03059 0.00146 0.0 0.0 13C6 0.76916 0.00195 -1.47563 0.00102 0.0 0.0 13C7 -1.66223 0.00090 -1.05650 0.00142 0.0 0.0 18O1 -1.01385 0.00148 1.73391 0.00087 0.0 0.0 18O2 -2.65794 0.00056 -0.33314 0.00450 0.0 0.0 D1 -1.87352 0.00080 1.26151 0.00119 0.0 0.0 D3 1.48272 0.00101 2.33740 0.00064 0.0 0.0 D4 3.35595 0.00045 0.71073 0.00211 0.0 0.0 D5 2.90655 0.00052 -1.73413 0.00087 0.0 0.0 D6 0.54109 0.00277 -2.53965 0.00059 0.0 0.0 D7 -1.78099 0.00084 -2.15319 0.00070 0.0 0.0 ! ! Bond lengths ! 1 2 1 1 3 2 1 3 4 1 1 6 1 5 6 1 4 5 1 1 7 1 7 9 1 2 8 1 7 15 1 8 10 1 9 10 1 9 8 1 3 11 1 4 12 1 5 13 1 6 14 ! ! Bond angles ! 2 6 1 2 2 1 6 5 2 1 2 3 2 6 5 4 2 2 3 4 2 3 4 5 2 2 1 7 2 7 1 6 2 1 7 9 2 1 7 15 2 9 7 15 2 2 8 10 2 8 10 9 2 1 2 8 2 8 2 3 2 2 3 11 2 4 3 11 2 3 4 12 2 5 4 12 2 6 5 13 2 4 5 13 2 1 6 14 2 5 6 14 end