Cyclohexene, 1-(nitromethyl)- NIST 11121313213D 1 1.00000 -478.46422 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 21 21 0 0 0 0 0 0 0 0999 V2000 -7.8096 -0.2958 0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3457 -0.3657 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6483 0.5581 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8075 0.9934 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6069 2.0441 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3136 1.1538 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1106 1.9962 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7191 -0.7942 -1.4398 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7908 0.4311 -1.5020 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5029 1.1144 -2.4783 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2221 -1.3085 0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8533 0.1428 1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2447 -1.0608 -0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7161 -0.7888 1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7017 0.5625 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6099 0.1153 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1608 3.0023 -0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0166 2.1942 -0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7804 0.6946 0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4391 2.5622 0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5362 2.5305 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 4 6 1 0 6 9 1 0 8 9 2 0 9 10 2 0 4 5 2 0 5 7 1 0 7 3 1 0 3 1 1 0 1 2 1 0 4 2 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 5 17 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 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 > 5330-61-0 > Cyclohexene, 1-(nitromethyl)- 1-(Nitromethyl)cyclohexene 1-Nitromethyl-1-cyclohexene Nsc 2500 > B3LYP/6-31G* > 3.9241 debye > -478.464223903 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 27.4258 0.1244 51.6693 1.3236 98.3150 2.3027 167.1072 2.0099 256.3851 0.8577 296.0812 0.7363 310.8182 0.2210 412.6994 1.1288 456.9767 2.5206 472.0979 0.5475 526.8205 1.5130 595.3283 6.3718 660.2660 26.8474 772.6598 3.5273 787.3516 5.2339 825.1390 1.1178 857.4966 2.1412 881.3832 3.1446 904.6606 7.7751 924.9062 3.5231 951.1933 5.0923 987.6697 0.9895 1013.7581 0.5271 1068.8946 0.7279 1105.1580 2.0646 1111.4835 0.1625 1170.5166 1.5076 1181.6145 4.5701 1209.9626 3.4502 1231.8253 14.1618 1283.7970 0.3205 1310.7602 3.3388 1341.5880 3.9287 1361.8422 0.1214 1387.7610 1.7509 1394.6679 15.1597 1403.3821 4.2238 1420.2599 10.4863 1431.7220 98.1443 1495.5611 8.7414 1501.1994 0.9571 1509.0823 6.3797 1520.8185 4.0342 1530.8935 0.7760 1669.6218 235.3761 1736.4178 5.7394 3009.0982 27.5740 3033.5527 19.8107 3036.5193 18.9012 3040.4215 14.0378 3057.3776 40.7008 3063.2281 27.6653 3086.5462 50.1668 3090.1705 49.7858 3096.5006 12.5720 3157.5699 18.6674 3181.2421 5.6419 > 2.69951 GHz 0.79201 GHz 0.69203 GHz > Gaussian 09, Revision D.01 > Katherine Hafner $$$$