NIST 08021418043D 1 1.00000 -736.47547 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 41 40 0 0 0 0 0 0 0 0999 V2000 -2.6651 -5.0534 -0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7211 -4.1624 -0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8271 -2.6640 -0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 -1.9496 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 -0.4389 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2255 0.1823 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4707 1.6539 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5583 2.1929 0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9144 3.6448 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1568 3.9412 -0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8065 4.6336 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1941 0.2615 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3507 -6.5305 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0908 -4.7102 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7757 5.2359 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9463 5.3480 -0.8452 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9553 6.3244 -0.4853 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7280 -4.5546 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5124 -2.3414 -1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8632 -2.3320 -0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0981 -2.3418 0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 -2.2279 1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0977 -0.4442 -0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8160 1.8271 -1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4504 2.2323 -0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 1.5677 0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1895 2.0762 1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.1300 -0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1031 4.6520 -0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2319 4.3267 1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1738 5.6480 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9876 -0.0104 -0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5486 -0.0412 1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1096 1.3508 0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3097 -6.7358 -0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5311 -6.9422 0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9967 -7.0955 -0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2994 -3.6382 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7933 -5.2054 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3337 -5.0753 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5277 7.0766 -0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 15 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 41 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. > 2014-08-02 > R506128 > B3LYP/6-31G* > 3.4869 debye > -736.475473722 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 13.1610 0.0722 21.1850 0.2313 22.4329 0.7258 36.8601 0.2322 44.4645 0.2477 53.2543 0.0765 59.4950 0.1362 64.8319 0.0603 79.1370 0.1549 104.3405 0.1969 131.9310 0.2123 150.4552 0.3590 158.9841 0.0109 187.6349 0.3259 202.6788 0.1365 230.2998 0.5726 242.3512 0.8210 287.8535 0.1003 306.3373 0.2006 331.7689 1.7207 341.8374 1.8544 369.1602 3.2192 386.8750 2.0602 402.7069 5.3859 448.1957 2.5047 459.8542 2.2023 498.6789 1.8486 517.3332 3.2303 537.0800 1.1613 586.2606 24.5875 602.4037 6.6036 612.4687 83.0922 667.5570 41.9652 746.3112 34.1934 759.5271 0.9590 773.8073 3.5394 811.7071 0.4364 817.8410 9.2567 836.7085 10.7558 870.5987 3.8579 889.0753 14.9386 907.7486 9.7633 928.7914 10.0108 972.9948 0.4911 995.3743 2.1443 999.1941 4.8382 1007.1242 0.9518 1017.3350 1.9177 1019.5915 10.0587 1030.2595 2.2833 1042.8228 3.0317 1073.8259 9.0351 1079.3473 3.4050 1088.3534 4.2387 1118.1344 1.0498 1120.8250 6.3741 1146.5824 34.1130 1179.5898 40.6686 1185.9479 61.6927 1191.0592 22.7538 1241.1380 191.4574 1253.9775 0.7950 1261.4417 2.3389 1293.5653 0.6396 1300.7996 3.0428 1323.6499 2.9666 1326.3622 0.2830 1374.3887 1.1078 1377.0416 0.0252 1387.4500 78.0012 1405.5695 4.7046 1407.1539 45.9799 1415.7026 0.9976 1439.1835 5.9543 1443.2935 5.1798 1448.7897 6.1786 1450.5090 3.0757 1502.3236 0.6194 1504.1768 1.7223 1506.0149 0.4467 1509.4866 8.5427 1513.9921 1.5932 1517.6876 3.5980 1520.6592 16.2112 1521.3660 3.2984 1525.7139 4.3002 1527.8517 12.0539 1532.5053 1.2744 1533.4588 7.8784 1700.6555 53.1177 1744.4876 2.7321 1754.0210 1.5717 1809.6991 458.9071 3017.5664 1.2769 3022.7760 28.8933 3023.8226 3.7044 3029.3237 62.2883 3031.7623 50.1057 3036.2652 48.9029 3037.4350 22.1175 3044.2990 16.8247 3066.3421 8.9524 3070.1624 8.3843 3071.4915 44.3287 3079.6726 26.1473 3083.1958 4.1605 3091.6595 25.9512 3102.1755 18.0444 3107.7242 15.8507 3120.3465 5.3966 3128.3130 4.8481 3129.6160 83.7098 3142.6716 60.2332 3144.1923 22.1714 3197.1529 4.2729 3197.8105 4.4440 3685.8894 62.8842 > 1.64681 GHz 0.09658 GHz 0.09269 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$