NIST 06281411413D 1 1.00000 -1562.95068 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 0999 V2000 -3.9792 -0.8489 1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8407 0.4174 1.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6776 -0.3681 0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4478 1.2578 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9952 1.0072 -0.0355 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2049 0.7750 -1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9891 5.5047 -5.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6007 4.8613 -5.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1391 2.0644 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 3.2418 -0.0239 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6249 1.7271 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0451 -0.0945 -1.1291 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9381 1.3243 -2.3944 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3098 3.9083 -6.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3926 4.1924 -4.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3469 3.0332 -3.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2245 2.8508 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1865 1.5332 1.2213 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3818 0.5836 -0.7612 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 2.4663 -0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3302 3.1670 -1.9046 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2347 3.9330 0.0968 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7915 1.5666 -1.9671 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2736 1.9584 0.1232 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3783 3.5653 -1.3438 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0002 2.4023 -2.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5008 -1.5660 0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7684 -1.3362 2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5679 0.9702 2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9083 0.1979 1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8387 -0.3226 1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3909 -1.0087 -0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6017 2.3300 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0621 6.0731 -6.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7856 4.7509 -5.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1953 6.1949 -4.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 5.6728 -5.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3128 3.4599 -6.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3510 4.4432 -7.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0404 3.0919 -6.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3556 3.8308 -4.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4873 4.9614 -3.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3851 3.3834 -3.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3016 2.2565 -4.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0516 3.1367 -1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9867 1.9872 -2.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 4 6 1 0 5 9 1 0 6 12 2 0 6 13 1 0 7 8 1 0 8 14 1 0 8 15 1 0 9 10 2 0 9 11 1 0 11 17 1 0 11 18 1 0 11 19 1 0 13 26 1 0 15 16 1 0 16 26 1 0 17 20 1 0 17 21 1 0 17 22 1 0 20 23 1 0 20 24 1 0 20 25 1 0 5 4 1 0 4 2 1 0 2 1 1 0 1 3 1 0 5 3 1 0 1 27 1 0 1 28 1 0 2 29 1 0 2 30 1 0 3 31 1 0 3 32 1 0 4 33 1 0 7 34 1 0 7 35 1 0 7 36 1 0 8 37 1 0 14 38 1 0 14 39 1 0 14 40 1 0 15 41 1 0 15 42 1 0 16 43 1 0 16 44 1 0 26 45 1 0 26 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. > 2014-06-28 > U321101 > B3LYP/6-31G* > 1.2254 debye > -1562.95067958 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 12.1140 0.0271 15.8584 0.5730 19.4863 0.1746 34.0901 0.3665 44.4992 0.2255 52.3442 1.2274 53.6153 1.7356 79.5676 0.4758 88.2554 0.0181 101.2374 0.3490 107.9364 2.9595 118.6674 0.2186 137.6476 0.6611 152.6749 1.0520 167.0798 2.3384 178.5897 1.0322 188.0562 2.9812 190.4487 2.5694 212.6742 2.4540 232.2508 3.6276 241.6710 1.1254 245.4596 0.0700 258.9478 0.0445 270.8608 3.0311 291.9523 1.1116 294.1273 7.7007 324.3952 5.9139 330.4692 2.9219 355.0049 3.4008 363.1955 1.6456 369.0240 0.1576 369.7782 0.5067 379.5174 3.4903 387.7062 0.6884 424.8219 5.8078 497.3108 1.7403 502.5882 11.3724 524.3574 3.5409 543.0046 6.7276 571.0985 7.8347 582.5645 12.0091 594.6802 10.6064 600.3095 18.0843 662.7571 3.3914 683.2953 18.4901 704.9883 37.6398 715.6046 75.0798 753.2174 9.7056 767.2481 3.1835 770.4046 15.8510 802.6073 4.7886 837.6590 29.9059 851.5300 10.1024 871.1552 0.9272 887.1669 15.0735 928.3995 12.7815 930.8991 14.2000 941.0073 0.4646 968.6066 9.0928 977.4418 0.6178 987.3790 57.2966 1001.8994 32.3810 1012.8720 2.9240 1038.6866 0.7321 1056.7919 21.2449 1070.9647 27.6362 1084.5414 14.5678 1118.2502 5.8119 1146.5048 165.4423 1149.3002 58.7089 1156.0699 27.5479 1158.9693 18.7531 1174.3808 18.6274 1184.0353 17.8752 1216.5526 14.4244 1217.7941 30.1056 1220.7340 62.9902 1222.0791 161.4861 1238.6200 9.0054 1253.3183 64.6484 1261.5645 247.2475 1265.5138 446.1170 1284.7343 22.6217 1301.0413 1.2318 1311.1653 25.3747 1318.4681 77.0942 1333.0973 3.8778 1344.7508 11.9409 1349.7083 9.0799 1354.8266 80.3290 1361.7832 17.1403 1374.7210 7.0758 1384.8689 32.0426 1390.9043 3.2873 1396.6671 15.1255 1419.6343 0.3554 1431.1976 6.1472 1441.6379 160.6970 1448.9001 17.5743 1453.0676 5.9768 1509.1002 7.5463 1513.6096 3.1505 1518.0378 0.8640 1528.0775 3.2700 1530.0046 2.2946 1531.4697 8.6081 1539.4043 7.8759 1541.6961 2.5646 1546.7836 15.0783 1550.7813 0.7353 1762.6966 281.7306 1818.6386 315.8249 3011.7234 13.4384 3027.2401 40.7920 3039.2518 31.7154 3044.3924 4.4062 3054.2271 16.8946 3060.5644 8.9481 3072.2781 34.8459 3075.9856 21.4136 3094.9342 11.5471 3099.1208 29.2295 3101.8629 32.5106 3106.3433 10.8758 3107.5277 10.0549 3108.4414 50.2476 3111.6483 87.6366 3126.8215 3.4340 3137.3345 2.4386 3140.8971 24.1513 3157.9181 15.5065 3168.5963 6.8926 > 0.20209 GHz 0.15188 GHz 0.09701 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$