NIST 08061409233D 1 1.00000 -1154.14600 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 46 46 0 0 0 0 0 0 0 1 V2000 -7.0769 -0.7150 1.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9274 -0.4268 0.5707 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1386 1.7526 -1.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8289 0.6073 -1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8361 2.0695 -1.7466 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1503 0.6570 -0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9797 -0.0196 -0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5844 0.3496 -0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4405 0.7815 -1.2865 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.6703 2.4767 4.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.7699 1.4422 3.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3122 1.9014 3.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3343 -0.8302 0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2187 0.2032 1.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6729 -0.2661 1.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5801 0.7616 2.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0375 0.3010 2.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9456 1.3306 3.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4035 0.8713 3.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2316 -0.0278 1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6561 -0.5844 2.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6967 -1.7466 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4598 2.4246 -2.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 0.2206 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9383 -0.9531 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.7029 2.1182 4.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.3156 2.7038 5.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.6884 3.4189 4.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.1693 1.2115 2.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.8019 0.4994 4.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9131 2.1331 4.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.2803 2.8453 3.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7097 -0.9973 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3585 -1.7892 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8095 0.4203 2.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1770 1.1361 0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0744 -0.4911 0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7044 -1.2122 2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1790 0.9884 3.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5464 1.7063 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4370 0.0725 1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0708 -0.6439 2.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5456 1.5601 4.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9122 2.2748 2.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8030 0.6409 2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4370 -0.0727 3.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 8 1 0 2 13 1 0 6 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 12 19 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 3 4 2 0 4 7 1 0 7 6 2 0 6 5 1 0 3 5 1 0 1 20 1 0 1 21 1 0 1 22 1 0 3 23 1 0 4 24 1 0 7 25 1 0 10 26 1 0 10 27 1 0 10 28 1 0 11 29 1 0 11 30 1 0 12 31 1 0 12 32 1 0 13 33 1 0 13 34 1 0 14 35 1 0 14 36 1 0 15 37 1 0 15 38 1 0 16 39 1 0 16 40 1 0 17 41 1 0 17 42 1 0 18 43 1 0 18 44 1 0 19 45 1 0 19 46 1 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. > 2014-08-06 > U308193 > B3LYP/6-31G* > 3.7306 debye > -1154.14600309 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 15.2697 0.2918 22.2682 1.0210 38.6523 0.3826 42.4083 0.1280 46.4752 0.1363 55.6982 2.3211 79.8786 0.3028 89.3697 0.4544 98.9601 0.3122 124.0053 0.4151 125.1126 0.2569 133.2392 0.1180 156.0643 1.5555 165.9029 0.1208 169.3959 0.9209 178.0208 0.8672 190.9016 0.3893 226.7996 2.9879 233.7035 0.9326 250.8798 0.0013 296.9242 0.7009 313.1226 2.1322 334.0198 1.3750 387.4593 2.1693 406.9717 11.0939 434.4150 2.9178 458.1770 1.0557 488.9248 0.4410 503.2050 1.0656 563.7911 3.2588 586.6005 1.1567 632.7294 9.1636 713.6802 5.8631 722.8091 37.8560 738.9400 4.6542 740.5197 4.0436 742.5952 43.7366 747.8030 3.4481 757.3187 1.6990 766.4682 0.4239 804.9629 1.4211 855.1463 8.9471 860.9483 0.7378 865.1847 19.2747 904.3433 0.9217 907.0314 2.2018 919.4422 0.6704 932.0072 3.3886 991.6433 1.3898 997.2905 1.1294 1012.3246 1.0634 1028.8628 4.2045 1047.5410 10.3596 1053.8847 5.5886 1062.7768 42.9321 1067.1551 0.3095 1073.5060 0.5570 1074.6823 0.6371 1089.7388 47.0849 1095.4867 1.6224 1117.6935 13.4160 1137.6645 15.2243 1150.4884 3.7198 1157.8236 1.5082 1222.7099 16.9381 1231.0526 36.6320 1242.9345 4.7599 1251.9536 5.3761 1268.6339 3.6540 1280.5690 12.7195 1283.2153 4.3504 1305.6539 27.6290 1322.2543 2.2746 1330.2954 24.3445 1339.4422 6.0799 1346.0454 0.3618 1349.5721 40.4318 1354.5335 3.0025 1357.4438 62.8967 1361.2594 13.3815 1394.0338 2.0624 1398.2772 10.9214 1417.3254 0.0920 1426.0438 2.0052 1427.4782 0.3117 1430.6034 17.5022 1441.3097 1.0151 1446.9427 137.8468 1478.6034 43.1790 1494.1903 27.7904 1509.7021 41.2338 1513.7050 0.1211 1514.0953 1.6463 1517.3697 0.3449 1517.4845 0.3846 1522.3699 1.5694 1528.6438 2.8533 1529.6971 5.0852 1530.1769 9.7539 1536.0712 2.0279 1541.9574 0.2741 1545.8943 6.9425 1548.4736 33.2225 1585.8883 39.7157 1707.7865 207.4828 3009.6034 0.1175 3010.6146 0.4156 3012.1686 5.8728 3013.7528 1.1027 3017.6124 0.3096 3023.7207 13.3391 3024.6186 48.9710 3027.6420 10.6087 3028.7042 148.0557 3030.9903 15.2874 3033.8907 14.9271 3039.2375 12.1181 3041.0744 45.1039 3046.2282 4.6532 3048.8998 52.1079 3057.0351 6.1225 3067.5382 1.0565 3076.1512 176.3129 3090.9425 27.9352 3097.8169 39.9838 3105.6772 70.2504 3110.3105 46.1237 3135.4912 13.8425 3171.5789 9.2046 3221.9187 9.2121 3241.8615 4.9644 3266.2028 1.3118 > 1.19484 GHz 0.06318 GHz 0.06134 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$