NIST 07081414233D 1 1.00000 -593.86675 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 26 0 0 0 0 0 0 0 0999 V2000 -0.3129 1.8721 -0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2371 0.7469 -1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5422 2.4979 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3775 0.2187 -1.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9882 0.1565 -1.4195 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6048 0.8663 -1.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2707 -0.9365 -2.5240 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6842 1.9879 -0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6553 -0.5786 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7272 -1.6542 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9861 -0.8933 -0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1510 -2.1011 1.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -1.0207 0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8223 -1.7804 1.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5985 2.2495 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6033 3.3751 0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4994 0.4738 -2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9697 -1.0331 -3.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3332 -1.1142 -2.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6472 2.4680 -0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7616 -1.8952 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4179 -0.5332 -1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 -2.6919 2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0307 -0.7768 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3611 -2.1253 2.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 15 1 0 0 0 0 2 5 1 0 0 0 0 2 4 2 0 0 0 0 3 16 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 3 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 10 2 0 0 0 0 11 22 1 0 0 0 0 12 14 2 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 13 1 0 0 0 0 14 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. > 2014-07-08 > 2688-84-8 > B3LYP/6-31G* > 1.0365 debye > -593.866746911 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 17.8225 0.9260 37.3954 0.1307 78.7625 0.4399 184.3275 1.2093 203.6833 0.3140 273.6333 2.0334 292.7897 10.2746 347.0501 18.8748 350.4473 21.1828 423.2339 0.1558 451.9902 7.1711 463.2079 6.4968 509.1912 12.5978 533.8287 6.3771 563.9067 13.7551 595.2136 1.0628 620.9227 7.9892 635.3814 63.5734 642.6480 176.7502 701.5099 11.5696 730.0716 12.6358 757.0806 43.1786 765.1238 65.6623 794.4699 16.8096 832.1784 8.1563 838.8086 1.1148 854.9300 1.6075 894.8966 26.7124 902.4700 7.0155 926.7886 3.9090 959.2128 0.1183 959.9314 0.0084 983.1997 0.2138 1016.7795 0.2723 1052.9893 4.1337 1057.8411 4.2199 1086.8533 2.5467 1109.8757 5.9606 1168.0169 16.6238 1188.6262 3.5204 1191.3626 8.0781 1197.4724 10.9717 1221.4741 26.7420 1262.0909 412.8053 1308.1416 46.9535 1341.6881 18.0378 1346.8789 30.9043 1367.5370 18.7758 1375.3053 4.5705 1504.2033 2.4258 1509.3784 11.5778 1539.5099 154.4755 1552.6175 100.3977 1642.4222 20.4800 1648.5746 21.9069 1653.5706 10.7044 1661.2946 63.4723 1687.2107 112.9886 3177.0720 10.7736 3184.3224 1.8822 3192.2758 15.6818 3193.5764 9.1446 3203.6113 26.2874 3207.5469 30.1882 3215.3749 13.3917 3216.6456 12.6852 3227.6645 2.3747 3554.1681 17.2626 3657.2346 16.8281 > 1.62551 GHz 0.40653 GHz 0.37751 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$