NIST 07021500333D 1 1.00000 -467.98327 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 29 0 0 0 0 0 0 0 0999 V2000 0.0496 0.7689 2.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5382 1.7320 2.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 2.8960 1.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 3.1622 1.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 4.3911 1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6785 4.6642 1.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9047 5.0565 3.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3714 5.3450 3.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9556 6.6020 2.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4074 6.9041 3.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3677 5.8723 2.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1501 5.0169 2.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3857 -0.0808 3.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5346 3.7856 1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1425 2.7574 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5903 3.2858 3.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2081 2.2750 1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 5.2794 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1408 4.2598 0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2823 3.7744 1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0521 5.4629 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2900 5.9384 3.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5427 4.2508 3.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9935 4.4791 3.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4475 5.4542 4.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9319 6.5118 1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3377 7.4728 3.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4401 7.0267 4.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7201 7.8679 2.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8452 4.2649 2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 3 0 0 0 0 12 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. > 2015-07-02 > 20521-44-2 > B3LYP/6-31G* > 0.9302 debye > -467.983267551 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 15.9265 0.0873 32.7576 0.0630 49.3041 0.0449 70.8487 0.0261 93.2528 0.1687 102.8651 0.0210 117.2275 0.0684 161.9845 0.0753 200.2713 0.1827 242.9438 0.0921 257.9012 0.0842 267.1966 0.7036 297.5855 0.3196 355.9879 2.4078 357.7447 2.1866 396.4459 0.5425 505.1522 0.0728 528.9185 3.8977 584.1801 0.7659 596.6184 47.5109 598.9307 47.3591 610.2341 52.3237 617.1324 46.7754 734.0768 5.3613 753.1449 1.5216 776.5532 1.1746 822.2315 0.3041 838.2012 1.0373 871.3115 1.2887 918.1872 0.0187 946.1828 0.4815 959.4974 1.3065 1011.7564 0.0504 1023.7199 0.8582 1036.6060 0.4456 1052.2994 0.5386 1073.2128 0.2476 1098.8252 0.2204 1112.9466 0.4160 1140.1958 0.1354 1165.8405 0.2290 1217.2730 1.2140 1232.0236 0.3438 1273.5113 1.6649 1299.0483 2.4410 1310.4668 3.0716 1330.0350 0.1364 1339.4561 1.9938 1343.8565 2.3295 1360.9347 5.1009 1369.4359 2.6846 1378.1725 11.7759 1384.3178 2.8001 1416.4540 1.8018 1425.3158 3.8525 1429.6762 1.0703 1503.7944 5.4759 1505.4432 1.0832 1513.1820 0.1477 1513.7497 1.4837 1516.3746 0.6951 1528.7796 2.2138 1529.5856 3.0024 1534.5329 3.0270 2237.3821 1.9946 2240.0897 4.4854 3013.4114 3.6718 3016.3484 19.8131 3024.2187 21.4773 3024.8263 40.8478 3025.8993 5.7781 3028.4883 37.7405 3039.2322 28.8594 3047.2382 30.6704 3051.7123 24.2883 3053.4552 11.7075 3058.3660 2.1791 3059.9399 21.1443 3066.5467 6.3118 3081.6805 108.1981 3095.1321 48.5783 3099.0621 62.4284 3495.3819 52.3506 3495.5463 59.6604 > 2.55214 GHz 0.22580 GHz 0.22077 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$