NIST 07011513023D 1 1.00000 -543.13552 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 31 0 0 0 0 0 0 0 0999 V2000 2.1251 2.3830 2.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2205 3.0936 1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3371 1.9159 3.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7244 2.2270 3.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4545 3.3611 0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6495 3.0139 1.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6250 2.3353 2.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8986 3.3208 0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8264 2.0559 3.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3227 1.0497 4.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5143 0.7572 5.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0953 0.3517 5.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7337 1.2882 4.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2061 2.6064 3.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3120 3.4510 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6483 2.6035 4.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3598 1.1959 3.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0278 2.8115 2.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 3.8668 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5124 2.4298 0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5408 4.0821 1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6039 3.6945 -0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5097 0.1021 6.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3730 1.0298 5.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4082 -0.3581 5.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5630 -0.2215 4.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6340 1.0793 5.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6482 2.1991 2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8842 2.3576 4.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2035 3.6969 3.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 15 1 0 0 0 0 3 1 1 0 0 0 0 3 7 2 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 3 1 0 0 0 0 10 12 1 0 0 0 0 11 10 2 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 11 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 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. > 2015-07-01 > 2717-39-7 > B3LYP/6-31G* > 0.0018 debye > -543.135517319 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 48.4812 0.0001 80.5642 0.0422 105.5590 0.8291 189.9433 0.0014 192.8259 0.2725 214.2072 4.3240 289.5648 1.0003 311.2802 1.1991 323.4054 0.0050 327.6832 0.2672 334.1012 0.2174 344.4760 0.7470 354.1167 0.0725 399.5575 0.0001 456.2724 0.0007 461.7478 1.5386 488.8679 0.4239 489.3646 0.0265 491.5955 1.9356 590.2044 0.0000 619.2163 0.1768 641.0171 0.0012 649.5470 3.2647 744.0622 0.0823 775.3643 1.6410 803.2743 0.9988 829.8536 0.9844 833.3821 0.3111 838.0512 31.6384 922.5340 3.2147 932.4220 0.0009 942.5406 0.3649 1004.1193 0.0034 1039.5928 8.9018 1047.7325 0.0203 1062.1203 2.1041 1066.9134 0.0026 1074.7746 7.0690 1075.3103 3.3799 1079.8995 7.9513 1140.6072 0.0003 1154.8481 0.0820 1196.4503 5.0425 1207.4896 0.0005 1251.5780 0.4450 1271.0247 0.0038 1304.4016 7.7839 1327.1657 0.0001 1359.3983 0.5767 1415.6784 12.1658 1417.8028 0.0001 1441.3262 0.1768 1443.5812 0.0137 1454.4643 0.0014 1456.3584 0.0018 1480.8337 0.1040 1510.4160 0.2296 1511.3080 0.4011 1517.6812 21.4033 1518.7731 30.3854 1541.8253 10.8131 1543.3779 18.7209 1552.5061 0.9030 1557.5629 0.0416 1583.0247 0.3141 1648.5409 0.8432 1655.6531 24.3852 1656.1625 0.1105 3057.1540 3.7200 3057.5077 3.3580 3067.4815 116.9698 3068.1821 5.2790 3116.4884 2.5271 3116.8472 2.2965 3121.6437 4.4213 3122.0396 79.3909 3130.4514 3.1915 3130.8125 2.7421 3135.0449 20.7192 3135.3916 46.1801 3173.5179 33.8676 3173.7162 3.3040 3191.2955 73.6702 3191.9052 0.3856 > 0.91743 GHz 0.72594 GHz 0.41516 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$