NIST 07011517443D 1 1.00000 -538.98239 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 24 0 0 0 0 0 0 0 0999 V2000 4.9061 1.4552 2.0314 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6568 0.8430 2.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5586 1.8574 1.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 -0.3278 2.3909 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0384 0.9448 2.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4481 2.8586 3.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2864 1.3614 1.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9884 0.3256 3.6985 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3195 3.8709 2.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5020 2.8888 1.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7856 3.2815 1.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6239 1.3021 1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7598 2.4036 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4043 3.3824 3.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2786 2.3043 4.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2119 0.9957 0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1292 0.8582 2.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4810 4.4595 2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2554 4.5687 3.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3484 3.3705 2.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5425 3.2537 2.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6371 3.3695 1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6680 2.8305 1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9235 4.3682 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7594 2.9524 0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 11 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. > 2015-07-01 > 106-31-0 > B3LYP/6-31G* > 4.1168 debye > -538.982389856 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 22.1517 0.3877 36.4400 0.4061 50.6643 0.4689 61.6339 0.3431 76.1524 0.0819 93.9451 0.5691 163.2095 1.1363 189.6212 1.5516 208.9901 1.4417 248.7510 0.0304 251.0751 0.0110 289.2499 0.4427 320.9307 0.8046 386.4645 1.8892 442.9818 2.3914 546.8071 32.4920 638.0002 9.4063 686.3228 6.0723 735.5311 6.4484 762.0767 1.9403 770.6445 8.9175 823.3405 16.9646 899.5294 19.0379 905.0530 16.1354 908.9711 5.4774 922.8537 0.7232 937.6073 86.9244 1046.9383 63.3548 1049.2258 38.2468 1069.6532 543.6547 1101.8397 2.2123 1121.7052 11.3653 1124.1210 2.7263 1183.0532 365.2370 1227.9487 0.1091 1277.7948 53.2170 1289.1161 0.4953 1319.5542 26.1659 1322.4625 0.3628 1343.1403 11.0609 1346.6594 3.2122 1399.2131 7.4303 1401.3368 7.8912 1442.7667 1.6189 1442.9810 0.7996 1502.7475 5.2467 1503.2539 3.1022 1524.1194 0.7543 1524.5704 1.4435 1529.4932 7.2530 1529.5809 6.9801 1538.7493 5.4688 1539.1135 3.3795 1838.6674 97.8437 1907.1841 343.2950 3046.4196 29.5147 3046.5665 15.7926 3048.8736 8.7789 3052.1888 6.3576 3061.1332 26.0628 3063.6475 24.7160 3086.9709 1.0788 3088.6201 0.7614 3113.6402 21.3493 3113.7004 29.6988 3119.6362 27.3133 3120.2686 32.6997 3129.8116 47.0460 3130.6650 36.1398 > 1.48608 GHz 0.54035 GHz 0.43883 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$