NIST 07081519083D 1 1.00000 -1057.78210 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 50 51 0 0 0 0 0 0 0 0999 V2000 -5.3431 -0.9364 -1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2828 -1.3777 -0.2132 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2587 -1.5267 -2.1435 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3684 0.2191 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8154 -0.6713 0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4176 0.4208 -1.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4737 -0.2658 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1798 1.5048 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7314 -1.6451 1.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2094 1.2927 -1.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1938 0.5592 0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0579 1.9413 -1.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1071 2.2669 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4048 0.6695 -0.5419 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8262 3.0937 -1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8709 3.4264 0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 1.3538 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7326 3.8472 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9181 0.9666 -1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 1.6603 -1.0328 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1867 1.4024 -1.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3151 2.3423 -1.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9065 3.6965 -1.6170 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0164 -0.3294 1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3666 0.2066 0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0622 -0.5599 -2.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9673 0.8522 -2.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0269 -0.3082 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1661 -1.2927 0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1899 -1.1543 2.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5269 -1.9919 0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1713 -2.5179 1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5957 1.3932 -2.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5264 2.3152 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5872 0.0490 1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4386 1.5579 1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1520 1.3614 -2.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4601 1.9582 1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4997 3.4013 -2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7889 3.9982 1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2509 1.0608 0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2434 2.4548 -0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3270 4.7482 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5952 1.2267 -2.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0784 -0.1220 -1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5065 0.3491 -1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8745 1.6057 -2.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6548 2.0883 -0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1634 2.2161 -2.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0599 3.7371 -1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 8 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 4 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 7 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 2 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 11 1 0 0 0 0 14 10 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 16 13 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 16 2 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 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. > 2015-07-08 > 469-82-9 > B3LYP/6-31G* > 3.6694 debye > -1057.78209588 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 18.8528 0.4527 22.4298 1.5017 37.4459 1.4694 47.6606 0.6217 54.7394 0.3260 64.8847 0.6991 71.4669 0.2924 80.5441 0.3853 101.6381 2.9145 106.4266 0.6868 116.5226 0.2197 139.2981 0.9677 144.3404 4.0216 161.4050 0.3562 185.6621 3.7358 203.4823 3.3824 225.1668 2.1969 233.9751 0.2393 263.2222 0.6016 277.2353 1.7078 285.6298 0.4186 311.2374 0.5727 338.9217 1.0461 350.4178 2.1118 373.5858 12.4452 390.9240 8.0974 410.1780 5.0315 422.2068 0.1918 446.2394 12.3136 464.3943 123.6230 485.5778 0.6996 498.3879 6.6249 530.9474 1.0688 562.2608 12.5002 581.7527 4.9829 600.2767 11.2775 634.3605 0.0510 641.2489 10.4117 699.7355 2.5684 720.4027 25.6094 736.1415 13.8699 776.1558 15.2465 803.1702 9.5698 819.5434 1.4316 827.0892 1.2723 829.3061 0.9566 864.4358 0.3457 880.6302 8.2371 883.7625 7.9309 915.2274 12.3236 923.5559 8.1100 943.3699 7.5274 964.7850 3.8391 972.1126 13.2076 976.3519 0.3737 999.4796 1.4895 1017.5337 30.1867 1017.9959 4.9716 1046.7491 9.5340 1052.5525 10.4892 1059.0162 3.6893 1063.2966 9.4433 1082.6393 27.0330 1085.4149 60.8972 1099.7018 78.3921 1109.2146 14.3830 1114.6945 38.2501 1134.8331 2.9330 1144.5169 19.5847 1145.9216 9.9837 1153.4721 1.1230 1161.6000 238.3873 1171.5535 45.0127 1183.5290 17.9187 1195.0742 0.1093 1206.3253 50.5264 1211.3513 18.2319 1224.8814 7.3901 1236.1948 12.3875 1241.9373 366.6198 1248.3008 15.3473 1261.7677 48.8238 1277.1610 12.8137 1303.5120 13.8949 1316.3562 1.4094 1324.7809 5.1969 1339.4338 6.2165 1347.9321 6.5354 1349.5022 23.6601 1369.5357 55.1640 1372.3790 1.0328 1379.4489 1.5612 1400.3513 1.3272 1402.6701 6.9387 1408.5762 6.0396 1416.5287 8.4018 1419.4863 7.9885 1445.5321 36.8548 1448.0100 11.4883 1457.4382 32.3886 1474.4904 5.4372 1492.2613 3.0553 1500.4036 7.8266 1514.0350 5.1463 1516.4988 7.4950 1522.2780 2.3345 1525.8292 3.5120 1528.5336 1.4235 1531.0807 2.8360 1535.2034 20.2587 1543.6893 5.5119 1545.2573 4.2473 1546.5217 11.5238 1560.7538 1.0806 1638.5862 2.9884 1661.2819 6.9595 1810.9855 251.5653 2930.3664 32.2792 2943.9573 35.9855 2954.8859 101.5136 2987.9982 32.5557 2998.6398 41.5987 3001.8212 47.3328 3031.2977 111.5202 3034.8682 23.8680 3059.3056 13.7761 3062.5944 19.6230 3072.1265 37.5578 3081.8704 13.1292 3088.3511 37.6045 3090.4136 27.1552 3100.9536 31.4651 3104.1016 45.3891 3107.0711 31.0149 3126.7715 5.4983 3133.4192 23.0103 3140.9224 18.4535 3150.6989 36.3514 3182.2348 2.7595 3188.5652 2.1267 3198.4263 19.2255 3210.6033 29.7966 3222.6994 9.6944 3721.9136 30.9948 > 0.47507 GHz 0.10003 GHz 0.09193 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$