NIST 07091508243D 1 1.00000 -735.29415 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 39 39 0 0 0 0 0 0 0 0999 V2000 7.2340 3.0862 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3354 1.9200 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8891 4.2406 -0.3257 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8436 0.6383 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0302 -0.4946 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.2808 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6103 -1.9050 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0905 1.0070 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8674 -1.4044 -0.1949 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9692 2.0872 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5786 1.2213 -0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2486 2.7135 -0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7286 0.7685 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1344 0.4895 -1.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9639 -2.5325 1.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1326 -1.8546 0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3786 -2.8179 -0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3017 2.8422 0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9075 0.5392 0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9509 -1.1607 -0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6239 3.0990 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4977 3.3212 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7756 3.1265 -1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 2.8218 -1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9974 1.3551 1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6639 0.9298 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8488 -0.2849 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6923 0.8753 -2.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2877 -0.5955 -1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0673 0.6622 -2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8852 -2.6523 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4008 -3.5210 1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1530 -1.9092 2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3894 -1.2568 1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -2.8714 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6793 -1.4533 -0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3175 -2.9485 -1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8642 -2.3991 -1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8146 -3.8074 -0.7262 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 18 1 0 0 0 0 2 4 1 0 0 0 0 2 10 2 0 0 0 0 4 5 2 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 6 8 2 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 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. > 2015-07-09 > 1620-98-0 > B3LYP/6-31G* > 3.7767 debye > -735.294151888 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 45.6698 0.0343 68.7092 0.2364 77.0338 0.3768 120.5629 1.3304 142.6732 4.7159 153.7105 6.3770 159.4701 0.1922 180.2959 7.2293 198.5115 0.0328 216.6049 1.4379 234.6719 3.3274 242.0671 0.2773 271.1360 0.2640 275.4237 1.0430 279.0596 34.0807 317.6591 0.0908 326.9976 1.1272 336.0390 4.4358 357.0335 23.1142 360.7520 0.5855 362.4100 0.7179 371.8541 7.7040 398.4059 7.1583 404.4426 0.9022 424.6295 5.7316 426.2849 27.2424 445.8825 1.8220 468.2048 2.7562 522.5141 2.6837 550.4856 1.2102 587.8961 0.7370 606.7071 7.6158 631.8066 0.1380 694.2541 43.8937 760.2581 0.4125 783.5343 3.1214 810.8165 1.7585 821.5766 9.9225 899.7594 10.8428 910.2232 11.2593 929.1388 0.1927 939.7146 3.8653 944.9201 1.2643 945.5338 2.5575 948.5470 3.8315 977.8416 0.1081 981.3729 0.6550 988.3645 18.1529 1030.8742 0.1506 1056.4141 0.0871 1059.4850 2.6896 1063.3954 0.9152 1067.4227 0.0896 1146.2706 15.7149 1192.0796 81.1570 1226.5781 6.9476 1231.8808 57.8456 1232.0863 56.5319 1238.2694 3.4987 1243.1389 31.5300 1280.4727 75.6962 1285.7905 63.0477 1312.6986 33.8888 1325.1654 34.7880 1382.9001 39.5303 1423.1386 5.9242 1425.8439 2.5389 1429.0587 38.8168 1432.6530 9.3706 1440.1503 4.3862 1453.9048 20.9630 1467.3846 19.8896 1477.3012 63.2483 1491.6809 1.8454 1510.0617 0.2293 1510.6555 0.0937 1519.5244 2.6443 1525.3047 1.1163 1527.1279 0.9261 1527.8429 0.1706 1532.7799 0.6201 1542.5196 4.2941 1543.2049 4.9449 1543.6867 4.6938 1555.7061 10.6392 1559.4694 7.5376 1638.3622 13.3549 1648.8370 81.8946 1789.2303 284.8138 2896.7826 153.7258 3044.0510 16.1851 3046.6013 32.5702 3049.5819 19.3032 3051.3854 24.9957 3053.2854 43.1416 3058.5544 14.6172 3103.7100 9.3968 3105.7790 21.7537 3108.6805 6.2025 3112.7655 55.3540 3114.0324 39.3398 3117.8862 73.7131 3119.5442 16.6749 3123.5065 4.0626 3127.9693 60.2687 3131.6252 29.8921 3164.6879 0.6372 3167.4264 20.3006 3218.0593 5.6126 3248.8541 0.5255 3817.9100 118.7926 > 0.53898 GHz 0.38965 GHz 0.25196 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$