Heptanal, oxime NIST 11121313213D 1 1.00000 -405.70003 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 23 0 0 0 0 0 0 0 0999 V2000 9.5603 -0.2981 0.3088 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3858 0.4466 0.5459 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5060 0.2085 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1679 0.8829 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0048 -0.1165 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6306 0.5647 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 -0.4192 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0880 0.2590 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0715 -0.7302 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1291 -0.0221 1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7141 -0.4994 -1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1713 1.5951 0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0192 1.4632 -1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0433 -0.8514 -0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1433 -0.6840 0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5967 1.3021 0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5024 1.1355 -1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4989 -1.1576 -0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5926 -0.9898 0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0533 0.9966 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9594 0.8288 -0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0394 -0.2162 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0823 -1.4607 -0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0091 -1.2893 1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 1 10 1 0 3 11 1 0 4 12 1 0 4 13 1 0 5 14 1 0 5 15 1 0 6 16 1 0 6 17 1 0 7 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2013-11-12 > 629-31-2 > Heptanal, oxime Enanthaldoxime Heptanaldoxime Heptanoxime > B3LYP/6-31G* > 0.8057 debye > -405.700025063 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 42.5219 0.0319 54.9372 0.0112 77.3156 0.0054 105.9931 0.0658 134.8833 0.0098 150.1290 0.0034 182.6169 0.3734 250.6596 0.0057 255.6861 0.1506 310.3452 0.7469 331.0555 3.7670 406.9949 130.0317 441.3692 2.0106 471.2163 5.4757 598.9089 15.7038 740.5064 4.2917 752.9875 0.1764 803.7079 1.4449 886.7155 6.3845 904.2217 0.2022 949.6810 7.8821 967.4412 88.7857 1004.3379 31.8265 1020.6467 20.4376 1037.2516 10.7541 1056.5622 2.3876 1071.0750 9.6119 1077.9415 21.2972 1142.9514 1.2672 1186.1870 2.1823 1239.1091 0.5338 1260.7856 5.4727 1292.7858 1.4572 1302.0772 36.1923 1326.4988 18.6808 1334.1560 0.1602 1347.3381 0.3094 1352.6783 0.6715 1377.8137 2.1522 1413.4826 3.6525 1425.6504 0.4514 1440.7315 1.1733 1459.6666 26.7773 1505.7770 1.3343 1515.8578 0.2118 1517.0089 0.3895 1525.9991 0.8403 1530.0078 5.9140 1536.3694 0.3631 1544.1241 4.1868 1739.3683 1.1022 3013.1208 0.5158 3016.5271 4.6724 3021.0197 10.4168 3026.8056 5.9217 3031.2510 95.4720 3035.9462 13.2678 3042.1409 42.9331 3047.2954 5.0837 3063.5333 7.8085 3075.9786 74.5861 3097.4385 16.3153 3107.0407 65.6644 3111.2526 44.1014 3111.7313 43.9227 3757.3387 65.9153 > 8.25389 GHz 0.36864 GHz 0.36236 GHz > Gaussian 09, Revision D.01 > Katherine Hafner $$$$