NIST 07021505493D 1 1.00000 -509.80276 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 37 36 0 0 0 0 0 0 0 0999 V2000 0.5061 4.1100 2.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9334 3.5689 2.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0208 2.3317 1.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 1.7986 1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5077 1.3699 1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8820 0.8736 1.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9409 1.9253 1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3742 1.3913 1.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4371 2.4270 1.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8737 1.8973 1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9357 2.9329 2.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3731 2.4048 1.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4265 3.4449 2.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1125 4.4081 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1736 3.3551 2.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4673 4.9876 3.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 4.3473 1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3169 3.3009 3.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6321 2.5948 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3512 1.5490 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 0.5345 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0023 -0.0153 1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7414 2.2630 2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8228 2.8069 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5616 1.0465 0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4798 0.5039 1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2463 2.7740 2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3324 3.3130 1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0650 1.5509 0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9776 1.0107 2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7441 3.2803 3.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8332 3.8197 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4752 1.5184 2.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5658 2.0597 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2824 3.7825 3.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3718 4.3297 1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4411 3.0377 2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 5 3 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 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. > 2015-07-02 > 60186-79-0 > B3LYP/6-31G* > 0.2874 debye > -509.802762509 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.1314 0.0217 26.3359 0.0495 31.8295 0.0058 42.8835 0.0480 67.0375 0.2163 79.6948 0.1393 91.2398 0.0079 108.5146 0.0084 134.8219 0.2467 145.9719 0.0641 156.4122 0.0295 186.0589 0.1169 231.6185 3.1686 242.3892 0.0668 245.3001 0.0820 249.9956 2.9832 310.0653 0.5130 353.1936 0.1714 372.6638 2.0669 404.4888 2.1124 458.6407 0.4994 478.6356 0.9618 565.7240 0.8282 738.4325 5.4017 740.9544 0.0041 751.9523 2.5331 757.5373 0.9687 800.8236 0.1972 801.6318 0.2681 872.1622 0.3390 884.8990 0.3968 899.9401 2.3780 905.3166 1.5145 956.0734 0.1506 995.1778 1.0393 1012.5279 1.2893 1037.4533 0.0775 1046.8026 1.2309 1052.3874 0.0677 1063.3088 0.4255 1071.9677 0.3137 1076.6802 0.2425 1119.6168 2.8603 1136.0385 0.1499 1146.7647 2.4502 1154.0932 0.0518 1169.8406 0.1994 1229.8299 0.0585 1247.5965 7.1630 1270.1895 0.0630 1276.3877 0.1890 1295.3373 1.3583 1309.6798 0.0880 1324.0372 21.4470 1334.6161 0.5882 1337.8241 0.0832 1339.7014 0.2273 1342.1163 6.2006 1348.4282 0.1477 1351.7176 0.0516 1381.4707 3.8614 1403.8024 3.5738 1408.6149 4.8005 1423.5057 0.8255 1425.8632 0.2962 1440.2675 1.0069 1441.6881 0.7014 1505.8432 3.2121 1507.8123 0.8462 1513.7816 0.0281 1515.0196 0.0782 1517.6898 0.4307 1522.7472 0.4259 1523.3733 0.5614 1528.9205 5.7407 1529.2582 6.2860 1531.8000 0.5885 1539.0159 3.3875 1539.6162 0.3231 1544.9643 4.1986 2364.2966 0.1751 3009.3950 1.0060 3011.7880 0.1848 3012.8660 0.9051 3016.3879 34.5809 3017.3801 18.6822 3021.2607 22.7755 3028.0596 108.4421 3031.1132 0.0181 3034.6853 0.9505 3041.1000 39.7203 3042.4815 21.6199 3042.5027 26.3512 3042.9671 3.5378 3044.3922 59.9995 3044.8364 0.0861 3052.9432 32.8611 3059.0849 0.0254 3072.1403 79.9453 3084.1973 3.3564 3088.7762 97.4883 3105.5156 70.5682 3110.4353 45.6194 3110.9904 69.4947 3115.0351 37.6245 > 2.20258 GHz 0.13703 GHz 0.13023 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$