NIST 08021403023D 1 1.00000 -580.24125 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 30 0 0 0 0 0 0 0 0999 V2000 6.3772 1.9929 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0392 2.2543 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1429 1.2149 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6115 -0.1242 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9813 -0.3897 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8653 0.6861 -0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6134 -1.1890 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4786 -2.3396 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4304 -3.3589 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3852 -4.3582 -0.9455 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4229 -3.1535 0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5474 -1.7938 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3305 0.4496 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6908 1.5350 0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0575 2.8204 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6849 3.2819 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.9803 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1411 -2.5876 -1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8467 -2.2323 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7406 -4.0052 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9238 -3.0747 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6723 -2.2003 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5375 -1.8070 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9090 -2.4864 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8295 1.3887 -1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8588 0.0234 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4767 -0.2461 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3786 1.1992 1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5205 2.6147 0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0171 1.0593 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 14 1 0 0 0 0 3 2 2 0 0 0 0 4 7 1 0 0 0 0 4 3 1 0 0 0 0 5 12 1 0 0 0 0 5 4 2 0 0 0 0 6 13 1 0 0 0 0 6 5 1 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 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. > 2014-08-02 > 57461-21-9 > B3LYP/6-31G* > 3.6353 debye > -580.241247577 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 44.9745 3.8497 59.2943 0.6086 75.1651 0.7958 127.5522 0.1215 129.1612 0.6756 147.1992 0.5414 152.0604 5.1799 179.7576 0.2642 185.0843 0.2405 194.7775 0.4808 229.6677 1.4416 289.2090 4.7895 319.5813 0.9347 338.6403 0.9977 342.9932 1.1111 384.3169 0.3527 449.4944 0.7577 471.6546 1.3741 499.6919 4.3851 512.6519 11.0809 555.9478 2.1062 556.6252 0.8424 585.9914 10.8604 607.0302 3.0366 698.5577 2.7846 739.2195 0.2521 750.8205 0.4993 819.1846 1.0220 828.5037 16.0875 880.9562 1.4757 921.7317 0.3013 950.0795 0.1636 957.6635 0.9205 1022.3355 33.9292 1029.8100 23.8585 1035.0159 14.4029 1055.0614 1.2647 1056.9988 2.0766 1058.5250 2.2887 1072.2628 2.5253 1082.9983 3.0142 1115.2231 0.6862 1203.5116 2.4972 1227.4785 12.7806 1265.3014 50.7189 1282.7522 184.4048 1289.8760 0.9497 1303.3294 7.5551 1329.2308 6.9706 1369.4824 2.3838 1412.6625 47.1787 1440.4784 0.6821 1444.8589 0.0531 1448.8745 4.5312 1452.8630 1.3909 1497.6001 7.7309 1501.0963 7.9077 1508.5921 9.5013 1514.1070 10.4390 1517.5278 7.8550 1519.6398 1.6594 1529.7482 18.4001 1532.9836 9.2901 1535.9432 9.1096 1632.4720 4.1439 1643.9895 10.7066 1690.2502 72.5099 1764.5899 249.0710 3036.6175 31.5019 3039.1150 22.9050 3041.8979 22.0232 3054.0733 3.6993 3089.2477 13.1896 3089.7329 28.2789 3104.2860 20.9420 3113.6902 11.3006 3125.8789 18.3160 3127.8099 20.4197 3160.9025 5.3519 3165.3111 20.8611 3169.1634 6.9854 3176.4025 11.8819 3194.1197 33.3894 3205.3577 6.8189 > 1.14539 GHz 0.39509 GHz 0.30541 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$