NIST 06301522343D 1 1.00000 -427.59379 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 25 0 0 0 0 0 0 0 0999 V2000 2.1064 0.8844 1.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3820 1.4436 1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 1.6051 1.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5716 2.7305 1.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4387 3.4461 2.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9360 3.3509 1.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1629 2.8889 2.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0964 4.5137 0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9004 2.8867 2.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3057 3.4405 2.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6761 1.7582 3.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9843 -0.1143 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2471 0.8815 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 1.1712 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5620 4.4444 2.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3015 3.4573 2.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0664 5.0091 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3233 5.2715 0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9585 4.1805 -0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0378 2.6332 2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5058 3.8635 3.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5202 4.2128 1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3194 0.8982 3.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 1.4111 3.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9539 2.0795 4.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 12 1 0 0 0 0 2 1 2 0 0 0 0 2 13 1 0 0 0 0 3 7 2 0 0 0 0 3 14 1 0 0 0 0 4 2 1 0 0 0 0 4 6 1 0 0 0 0 5 4 2 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 5 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 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. > 2015-06-30 > 769-57-3 > B3LYP/6-31G* > 0.2630 debye > -427.593786074 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 29.4906 0.0042 97.7651 0.2202 101.3193 0.1336 114.7274 0.5481 133.6665 0.0680 166.3736 0.7437 214.9363 0.3033 271.5992 0.6632 319.9237 0.2806 377.2838 0.3470 396.5656 2.0913 416.6677 0.0562 426.0692 0.5737 532.8081 1.9672 579.1623 3.9341 591.9439 1.2817 637.5668 0.0758 699.2388 0.8938 718.3581 27.0263 781.9050 23.0681 847.1540 1.6450 862.9421 0.0248 928.6358 2.2307 968.0586 0.1573 974.3409 0.4363 993.5236 0.2102 995.1124 0.0561 1009.7747 0.7124 1017.4697 0.7249 1055.6401 8.2346 1071.5894 0.1538 1090.1961 8.1650 1109.4778 4.8872 1116.6340 0.0125 1165.5652 27.5333 1191.7458 0.0561 1212.2356 0.1943 1229.7602 5.5234 1309.7006 2.2905 1330.3394 0.3186 1362.0781 0.1250 1432.6870 0.2749 1439.9515 2.4602 1454.6277 0.2330 1487.2452 4.4042 1505.3488 0.4462 1509.7467 3.4068 1513.7115 4.0415 1523.1246 1.4390 1525.6874 10.8222 1531.7266 4.4694 1542.0766 9.5002 1632.8344 1.7806 1660.2271 4.7546 1731.4643 1.7863 3023.8879 12.8472 3031.0545 94.0667 3038.4695 18.6198 3063.4675 7.0324 3068.6295 43.5003 3079.8887 18.7610 3144.9386 19.5766 3160.5536 15.4223 3163.9888 44.8270 3175.6199 4.3847 3181.1835 0.0975 3191.0551 17.1626 3197.9032 42.3599 3207.7288 21.1869 > 2.20024 GHz 0.68711 GHz 0.61240 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$