NIST 08031215033D 1 1.00000 -480.56843 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 24 0 0 0 0 0 0 0 0999 V2000 -4.3778 -4.4926 1.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9346 -5.7260 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4724 -3.4127 1.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5454 -5.8995 0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8794 -6.8878 0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6209 -4.8881 0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0804 -3.6046 1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1570 -5.1009 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1647 -2.6046 1.1579 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8827 -2.1270 1.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9469 -1.1294 1.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 -1.4251 1.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4337 -4.3298 1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2024 -6.8775 0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9105 -6.6088 0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8588 -7.2516 -0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6031 -7.7346 1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0320 -6.1287 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1978 -4.4155 -0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4509 -4.8970 1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9345 -1.9473 1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2262 -0.1331 2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8372 -0.6474 1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 6 8 1 0 12 11 1 0 11 10 2 0 10 3 1 0 3 1 2 0 1 2 1 0 2 4 2 0 4 6 1 0 6 7 2 0 3 7 1 0 7 9 1 0 12 9 2 0 1 13 1 0 4 14 1 0 5 15 1 0 5 16 1 0 5 17 1 0 8 18 1 0 8 19 1 0 8 20 1 0 10 21 1 0 11 22 1 0 12 23 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. > 2012-08-03 > 2436-93-3 > B3LYP/6-31G* > 1.7778 debye > -480.568430274 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 91.4942 0.1976 120.2872 0.3011 128.5424 0.3244 154.6845 4.5670 214.6320 0.0983 263.8790 1.2643 273.6405 1.2094 303.4668 0.3024 433.0029 0.0216 444.6956 1.8112 475.7978 1.9973 522.9046 1.3217 541.9745 2.7928 563.1283 1.2655 568.8712 0.4842 650.4426 0.1597 650.5406 4.2183 765.9403 0.0215 799.8680 19.1437 821.4068 0.8437 881.9255 27.6150 895.2027 3.7180 907.4540 1.0453 963.8596 0.1693 977.9089 0.0466 990.1168 1.0397 1006.3723 7.0023 1045.9574 3.0277 1066.5221 2.7831 1076.8342 4.4357 1079.7670 2.5194 1106.9848 2.8479 1157.5015 2.5049 1202.3234 0.6819 1252.3074 0.1318 1284.5371 2.2254 1294.0279 0.3611 1377.8181 1.3755 1409.9316 26.8953 1419.4276 3.5275 1441.7560 0.2991 1446.0045 1.1042 1458.0231 0.4017 1503.5508 1.8428 1504.0827 5.4565 1512.6244 5.3241 1519.3651 13.6136 1529.8453 8.2480 1548.3256 28.8275 1626.7378 3.6474 1655.6958 17.0072 1682.2855 13.4783 3041.5523 35.1996 3056.3010 25.5378 3092.2005 20.0492 3114.9348 12.8419 3127.1169 15.7939 3130.7972 18.7780 3156.9982 33.8641 3167.7551 25.6990 3172.2792 11.0988 3182.0247 16.3165 3210.6141 26.3290 > 1.59486 GHz 0.83153 GHz 0.55027 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$