NIST 08031215123D 1 1.00000 -683.47966 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 29 0 0 0 0 0 0 0 0999 V2000 6.5284 1.5078 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9533 0.2701 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1420 1.8707 -0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4030 2.3368 -1.5762 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0679 -0.6088 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7010 -0.2549 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5231 -1.7999 0.7397 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2736 0.9552 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5379 3.0412 -1.2313 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 7.2731 -3.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3051 6.0854 -2.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3442 7.4843 -3.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5505 5.0943 -2.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 5.3101 -1.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 3.9258 -1.8093 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 6.4975 -2.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0027 -0.0032 -0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0532 3.2482 -1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3912 2.1363 -1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0093 -0.9325 0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8278 -2.5223 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3953 -2.1583 0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2335 1.2553 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3013 8.0332 -3.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3632 5.9047 -3.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8737 8.4094 -3.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 4.5378 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 6.6592 -2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 3 9 1 0 5 7 1 0 9 15 2 0 13 15 1 0 1 2 1 0 2 5 2 0 5 6 1 0 6 8 2 0 8 3 1 0 1 3 2 0 10 11 1 0 11 13 2 0 13 14 1 0 14 16 2 0 16 12 1 0 10 12 2 0 2 17 1 0 4 18 1 0 4 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 10 24 1 0 11 25 1 0 12 26 1 0 14 27 1 0 16 28 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. > 2012-08-03 > 495-54-5 > B3LYP/6-31G* > 3.5632 debye > -683.479655954 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 30.5558 0.4069 43.9575 7.5035 82.8095 2.3573 112.7669 5.4711 192.1787 46.6822 216.1149 25.5042 221.4275 1.1722 247.2478 107.6444 278.8479 3.7027 300.7931 0.3017 341.0512 12.9663 357.1564 12.7572 409.6548 34.0327 421.4743 0.0592 448.9077 10.4618 465.0086 20.8586 498.2236 84.4004 520.6669 412.1229 541.6549 78.9042 543.7013 64.8343 596.9924 15.8503 631.1948 1.1899 654.8804 1.6451 659.8052 17.1898 674.8443 16.2502 703.7298 16.8980 738.0368 21.9779 759.9127 6.5629 785.1863 18.5146 800.3097 30.6363 815.1916 37.7351 824.7139 13.1960 858.7435 0.0017 928.4963 0.1644 934.8241 4.5006 958.2867 1.1982 974.6276 0.0329 990.4749 6.4893 999.3595 0.6915 1015.7520 0.0914 1050.1608 3.9742 1088.5534 2.5806 1107.7504 5.9372 1143.1844 4.7787 1170.5215 109.4305 1183.5782 32.5027 1189.3647 0.5702 1223.0631 92.3952 1271.4561 35.4380 1293.2155 75.8426 1317.0221 21.9278 1346.9186 61.3605 1367.1451 1.1427 1381.6194 180.5715 1415.3399 35.9520 1453.6927 388.7658 1505.9697 40.9224 1527.4915 26.5948 1542.7558 8.8300 1550.2503 42.3934 1591.0690 56.1438 1637.4619 52.5195 1645.2498 137.7064 1658.3875 12.3570 1681.4224 213.3652 1694.9294 395.2072 3161.9773 32.1112 3179.8840 5.3539 3188.4389 11.0141 3190.5662 15.0883 3199.9663 32.9162 3209.4386 40.1236 3215.1878 9.6185 3233.7811 4.7538 3463.9770 53.6219 3566.4599 52.0272 3668.6720 12.7049 3678.0249 50.7500 > 1.90060 GHz 0.22188 GHz 0.19873 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$