NIST 07071509283D 1 1.00000 -424.16858 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 20 0 0 0 0 0 0 0 0999 V2000 7.0478 3.0073 -0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6648 4.2658 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1902 1.8493 -0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6191 5.3938 -1.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2527 6.0443 -2.6645 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7838 0.5814 -0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0188 -0.5525 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7951 1.9425 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0298 0.8116 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6364 -0.4427 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1170 2.7902 -0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6120 4.5410 -1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5655 6.1059 -0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6523 5.0124 -1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7659 6.8647 -2.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8611 0.4885 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5034 -1.5210 -0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3055 2.9088 -0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9539 0.9082 -0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0358 -1.3232 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 11 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 8 1 0 0 0 0 9 19 1 0 0 0 0 10 9 2 0 0 0 0 10 20 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. > 2015-07-07 > 4407-36-7 > B3LYP/6-31G* > 1.5325 debye > -424.168580621 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 33.4283 1.6105 90.3401 3.4249 103.2654 0.7090 145.9055 6.5242 260.9828 74.8729 271.3259 41.4146 327.7817 3.5914 369.1690 3.5603 414.4879 0.0497 474.1547 6.4292 543.7093 14.9725 619.9816 3.6985 635.1435 0.0137 705.0874 19.8987 763.2470 30.6344 835.3231 0.4998 850.0646 1.7884 859.4903 2.4526 925.1669 1.1247 963.1813 0.0190 979.6286 4.2866 991.2135 1.1304 1015.9562 5.9014 1017.9082 30.8692 1057.6419 27.6569 1062.8952 48.2934 1106.2771 20.7587 1125.6193 33.0799 1192.9421 0.1384 1216.3541 0.3720 1240.4082 10.0283 1244.6957 41.6961 1266.3250 47.4177 1326.2992 13.1541 1339.5347 1.7007 1370.6616 1.2662 1383.4757 1.6636 1468.2288 42.4854 1499.7446 9.1103 1539.0987 0.6787 1547.1372 11.5579 1636.0937 2.0187 1662.7377 2.4930 1734.6636 4.9329 2963.0319 77.5021 3007.2891 56.1133 3141.6440 18.4421 3174.7284 11.9354 3176.3498 11.0073 3183.9990 1.0436 3193.7617 18.2182 3203.3017 38.8997 3211.0824 18.8583 3746.1459 6.0421 > 4.39049 GHz 0.55571 GHz 0.50618 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$