1,2,4-Methenocyclopenta[cd]pentalene-5-carboxaldehyde, 2,2A,3,3,4,7-hexachlorodecahydro-, (1R,2R,2AR,4S,4AS,5R,6AR,6BR,7S)-rel- NIST 07101321183D 1 1.00000 -3298.26452 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 31 0 0 0 0 0 0 0 0999 V2000 -2.5217 -0.5509 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4131 -1.6939 -0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6694 0.7888 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1672 -0.6717 -0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0429 -2.7856 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3920 0.1328 0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1441 0.1161 -1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7889 1.0565 0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9540 2.1207 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4432 2.3072 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4247 1.6686 -1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1239 3.8877 0.5870 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9558 0.3356 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7174 2.5739 -2.6384 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4276 1.3191 0.0397 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3883 -1.2294 1.0243 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9777 1.3041 2.7454 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1299 -2.6999 1.9156 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4530 -0.5982 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6918 -0.7999 1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 -2.1420 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8011 0.5908 -0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7138 -0.2835 -1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6368 -3.7016 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5560 -0.5159 1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4585 2.9469 -0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0473 -0.4003 -2.4790 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 1 3 1 0 1 19 1 0 1 20 1 0 4 2 1 0 2 5 1 0 2 21 1 0 6 3 1 0 3 9 1 0 3 22 1 0 4 6 1 0 7 4 1 0 4 23 1 0 5 18 2 0 5 24 1 0 6 8 1 0 6 25 1 0 11 7 1 0 13 7 1 0 7 27 1 0 10 8 1 0 8 13 1 0 8 17 1 0 9 10 1 0 11 9 1 0 9 26 1 0 10 11 1 0 10 12 1 0 11 14 1 0 13 15 1 0 13 16 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. > 2013-07-10 > 7421-93-4 > 1,2,4-Methenocyclopenta[cd]pentalene-5-carboxaldehyde, 2,2A,3,3,4,7-hexachlorodecahydro-, (1R,2R,2AR,4S,4AS,5R,6AR,6BR,7S)-rel- 1,2,4-Methenocyclopenta[cd]pentalene-5-carboxaldehyde, 2,2A,3,3,4,7-hexachlorodecahydro-, (1α,2β,2Aβ,4β,4Aβ,5β,6Aβ,6Bβ,7R*)- > B3LYP/6-31G* > 2.7613 debye > -3298.26451756 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 29.2065 0.1539 40.0830 2.1588 61.9847 0.7072 62.4156 0.5511 67.8903 1.0039 76.3990 1.3776 99.6454 0.3347 129.5454 0.7540 133.7516 0.5554 155.2733 0.6529 172.9052 0.1612 190.1546 0.8922 217.6682 2.2489 233.3289 1.9580 239.7602 2.4467 254.6210 14.7127 294.2477 2.5301 309.5738 1.1085 332.4400 0.1177 360.5837 3.8728 365.7869 1.1596 388.1899 1.7937 416.4711 5.5172 428.2296 11.3993 464.0850 31.8484 485.2032 1.9478 522.6351 9.3536 558.7875 14.5808 612.0103 0.2657 641.7744 1.9233 680.2318 17.6797 707.1803 35.2152 756.7909 28.9614 770.6530 89.2793 795.6322 12.3875 841.3169 77.4748 876.6996 13.9032 890.1344 79.6827 916.4722 31.6884 940.5792 12.8649 966.2935 52.9437 986.9947 50.7427 996.7725 12.0970 1015.2314 19.8568 1023.9604 0.7956 1078.2997 28.9520 1098.9251 32.6077 1106.0870 1.6670 1136.7482 26.9715 1137.3142 7.1584 1176.1587 2.1346 1188.6817 39.5746 1213.3375 1.4568 1231.7372 14.3249 1256.8660 3.6151 1286.8317 2.5554 1302.8918 1.9626 1315.6157 20.0984 1330.7603 13.0108 1342.9440 7.1253 1362.1033 2.3694 1426.3176 3.9391 1427.5562 3.4605 1436.4172 1.0123 1521.7942 2.3518 1708.5311 55.4685 1818.2031 207.5751 2941.8473 56.0493 2993.9962 5.6264 3046.9982 12.8939 3052.2923 8.1102 3064.0625 14.8522 3119.3661 3.0222 3132.9921 14.5212 3204.7337 0.6062 > 0.32862 GHz 0.16312 GHz 0.13059 GHz > Gaussian 09, Revision D.01 > Jennifer Skerritt $$$$