NIST 07011512533D 1 1.00000 -389.47930 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 25 0 0 0 0 0 0 0 0999 V2000 5.5329 3.9551 1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1469 2.9843 1.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 4.0895 1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4058 1.9174 2.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8991 2.0392 2.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2807 3.0288 1.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1402 0.9668 3.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7714 3.1616 1.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6501 0.9047 2.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0538 2.3140 2.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1178 4.7014 0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2348 2.9350 1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7401 5.0871 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7057 4.0846 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7063 0.9230 2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7294 1.9132 3.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6122 -0.0093 3.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 1.1415 4.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 4.2205 1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4152 2.8829 0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1132 0.2764 3.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5318 0.4289 1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 2.2774 2.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 2.7880 3.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 1 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 6 3 1 0 0 0 0 6 5 2 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 6 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 8 1 0 0 0 0 10 23 1 0 0 0 0 10 24 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. > 2015-07-01 > 36231-13-7 > B3LYP/6-31G* > 0.2715 debye > -389.479304659 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 83.8493 0.1322 129.9306 0.2251 146.4611 0.0042 298.1168 0.3727 306.8615 5.3197 322.4690 0.7578 393.0864 0.0002 425.5288 0.0093 445.5327 0.1317 497.4748 0.0053 549.2016 0.1187 581.5740 0.0688 677.3419 25.7456 700.6481 0.0236 792.7254 1.7791 840.0806 1.5702 873.0026 0.3558 897.4884 3.0641 913.9160 1.2926 942.0821 0.0018 982.3786 0.5113 983.5899 3.4739 993.2914 0.8854 1010.0484 0.0630 1011.9284 3.9673 1068.1479 0.1595 1113.5778 0.0121 1131.9829 2.3325 1150.7867 0.1506 1159.5561 2.9605 1189.7846 0.9710 1207.9368 0.0022 1213.4478 0.2179 1233.9005 0.0137 1242.9244 0.4598 1287.7879 2.8183 1314.6641 3.2999 1376.0205 0.3217 1389.0879 0.1619 1391.9993 0.8312 1395.9387 0.4769 1408.7053 2.0189 1425.2482 0.3448 1437.6613 0.0004 1498.8215 0.5688 1501.1783 0.1419 1506.0694 0.0439 1513.9215 2.1001 1521.1628 3.1349 1532.6193 0.4376 1737.4202 3.3187 1773.7504 2.0309 2973.6718 30.1893 2973.7806 60.3923 2980.6099 46.5354 2981.0757 12.8189 2994.3563 98.5683 2995.0244 0.4967 3025.0239 15.3995 3026.5195 18.9660 3039.4276 6.8639 3041.6490 107.3728 3076.0673 66.1234 3080.4501 61.4249 3152.8652 11.2561 3175.9894 57.4805 > 2.57999 GHz 1.06915 GHz 0.78754 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$