NIST 08011214473D 1 1.00000 -1198.91623 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 29 28 0 0 0 0 0 0 0 0999 V2000 30.4016 88.5185 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0495 87.1719 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5492 87.2118 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8301 86.3633 1.3967 O 0 0 0 0 0 0 0 0 0 0 0 0 33.4489 87.7508 0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9345 87.6871 0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7531 85.0444 1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5963 84.3712 2.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8172 84.4075 0.2286 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2660 84.6443 3.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7136 83.0346 2.4841 F 0 0 0 0 0 0 0 0 0 0 0 0 31.5984 84.8095 3.4496 F 0 0 0 0 0 0 0 0 0 0 0 0 27.9870 84.1992 2.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1579 85.9704 3.6349 F 0 0 0 0 0 0 0 0 0 0 0 0 29.3082 83.9827 4.5699 F 0 0 0 0 0 0 0 0 0 0 0 0 27.9228 84.8147 1.4484 F 0 0 0 0 0 0 0 0 0 0 0 0 27.9783 82.8777 2.4515 F 0 0 0 0 0 0 0 0 0 0 0 0 26.9090 84.5422 3.3590 F 0 0 0 0 0 0 0 0 0 0 0 0 29.3308 88.3961 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 30.8499 89.0025 1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 30.5257 89.1789 -0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 30.5276 86.6638 -0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 32.8655 86.1960 -0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 32.6744 87.8205 -1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 33.1786 88.7887 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 33.2708 87.1714 1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 35.5616 88.0704 1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2481 86.6565 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 35.1482 88.2831 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 3 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 7 9 2 0 8 10 1 0 8 11 1 0 8 12 1 0 10 13 1 0 10 14 1 0 10 15 1 0 13 16 1 0 13 17 1 0 13 18 1 0 1 19 1 0 1 20 1 0 1 21 1 0 2 22 1 0 3 23 1 0 3 24 1 0 5 25 1 0 5 26 1 0 6 27 1 0 6 28 1 0 6 29 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. > 2012-08-01 > 155090-64-5 > B3LYP/6-31G* > 3.1858 debye > -1198.91622564 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 18.1584 0.1332 22.2306 0.0315 33.9691 0.1111 45.0102 1.0935 69.3248 0.0125 83.4985 0.1414 92.7917 0.5547 134.3649 0.2199 136.1413 0.3646 179.0545 1.4136 204.5494 0.6706 216.2165 2.3547 229.3763 0.5320 248.4137 0.0511 256.9324 1.8834 264.9234 6.2647 283.0708 6.0956 302.1236 0.6892 319.3572 2.3358 323.1507 0.0710 345.8173 0.2999 375.3335 1.1320 382.6367 3.0543 423.0189 5.8919 440.8124 0.5228 500.8363 10.2636 528.9519 6.4431 578.1546 3.4864 602.9684 6.0133 618.6456 4.0104 647.8157 6.9096 741.8106 48.9194 752.6349 2.8039 760.4572 6.9056 811.8353 1.5982 843.8188 47.1944 874.9914 1.8208 894.5991 4.6174 943.1439 9.2736 983.6364 186.2848 1010.6594 19.0028 1047.9626 1.0312 1058.2239 1.8176 1103.6070 158.2427 1153.3955 18.2646 1160.4252 50.5169 1177.3058 40.5961 1201.0494 20.0573 1213.2978 143.0301 1218.1752 14.5964 1239.4520 439.5740 1262.7350 205.4389 1284.7499 0.9365 1294.7331 200.8956 1333.8235 3.3554 1338.7120 139.5413 1349.6111 52.3174 1372.7942 37.4105 1390.3105 10.8277 1400.7612 2.0697 1429.5550 1.1416 1441.4282 0.7527 1448.6907 10.5476 1510.5589 2.5612 1520.3089 3.0633 1524.8348 1.6827 1529.2312 7.6231 1532.7602 3.6432 1541.4092 6.7727 1850.1584 228.8164 3038.0888 6.3404 3043.6932 19.5815 3048.5203 39.8899 3066.7344 10.4103 3072.7034 1.7760 3089.5092 11.9991 3102.4010 6.9427 3111.9945 66.8864 3117.4438 35.1014 3136.2155 19.9232 3147.1044 22.5250 > 0.74790 GHz 0.24597 GHz 0.22929 GHz > Gaussian 09, Revision C.01 > Daniel Du $$$$