NIST 07101505233D 1 1.00000 -432.42204 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 33 32 0 0 0 0 0 0 0 0999 V2000 69.0878 30.0875 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 70.2510 29.2467 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 69.1856 31.5745 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 70.1546 27.7600 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 68.0138 32.4067 0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 71.3189 26.9180 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 68.0933 33.8857 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 71.2224 25.4316 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 67.9188 34.2822 -1.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 68.3044 34.7959 1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 72.3899 24.5981 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 68.1380 29.6823 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 69.0446 29.9845 1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 71.2003 29.6532 0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 70.2941 29.3484 -1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 70.1294 31.9868 0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 69.2276 31.6742 -1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 69.2059 27.3532 -0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 70.1089 27.6590 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 67.0730 31.9981 0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 67.9712 32.2726 1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 72.2679 27.3241 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 71.3656 27.0179 -1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 70.2752 25.0253 -0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 71.1752 25.3318 1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 66.9544 33.9282 -1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 67.9591 35.3683 -1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 68.6947 33.8395 -1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 68.3665 35.8586 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 68.4218 34.5121 2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 72.2914 23.5428 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 73.3486 24.9584 -0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 72.4423 24.6496 -1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 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. > 2015-07-10 > 13151-27-4 > B3LYP/6-31G* > 0.5362 debye > -432.422036887 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 33.1490 0.0565 39.7898 0.0264 52.5186 0.0015 66.3186 0.0348 95.1699 0.0103 116.0184 0.0061 135.3201 0.0042 155.1168 0.0075 161.5404 0.0023 190.2387 0.2456 201.5009 0.0855 250.1931 0.0010 267.0294 0.1310 336.7425 0.0595 397.9794 0.6525 416.7629 1.6301 467.5318 0.8325 480.6909 1.4107 553.5486 4.3841 728.6485 0.1819 737.7997 4.9973 741.5607 0.0230 759.7174 0.9069 803.0026 0.1743 836.9699 0.8594 877.8009 0.5825 905.2052 1.4530 922.1091 39.5732 956.9393 0.2261 985.2573 0.2141 999.6522 0.1618 1021.0616 0.7284 1025.4225 0.3510 1048.5967 1.0431 1055.0309 0.1621 1063.5062 0.5581 1071.4035 0.1939 1075.5566 0.1439 1091.1800 0.5052 1146.9655 4.3454 1150.5429 0.2475 1228.8286 0.2138 1249.6398 2.9010 1268.0124 0.7980 1297.0494 0.0614 1302.0462 3.8738 1321.2150 2.9602 1339.1097 1.1329 1341.0796 0.4701 1346.1320 0.5142 1351.5073 0.1613 1354.0119 0.0862 1383.5788 1.0117 1408.6805 0.9599 1423.7067 0.3049 1426.9496 0.5148 1441.3972 1.0004 1442.5303 4.8396 1472.6545 0.1677 1505.5073 1.7087 1513.8956 0.2375 1514.4870 1.7269 1516.7511 4.2905 1518.0046 0.9451 1524.3910 0.4199 1528.5846 7.4387 1529.7860 5.7269 1532.7992 1.2247 1540.1910 0.1999 1545.1221 4.6845 1734.9892 15.3803 3007.7697 12.3896 3010.3263 4.9632 3011.6105 1.2785 3014.4904 1.7368 3020.8731 18.4325 3028.1733 71.4270 3030.8161 0.0509 3032.4173 41.7202 3034.7582 10.6914 3035.3497 65.9889 3041.5918 44.6545 3043.9539 0.1275 3055.6290 3.3778 3062.6654 6.4551 3072.1204 58.6233 3079.8834 60.2495 3085.2085 106.1935 3106.1658 69.6341 3110.9749 45.5730 3125.5688 27.6939 3154.1240 12.2177 3229.4747 23.9123 > 4.51130 GHz 0.22745 GHz 0.22411 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$