NIST 08081310253D 1 1.00000 -1391.82635 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 38 39 0 0 0 0 0 0 0 0999 V2000 -2.4024 -1.9414 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2562 -0.8957 -1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4093 -1.0569 0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7067 0.4883 -0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2857 0.1820 0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3316 0.5857 -1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6074 1.6757 -0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5129 1.3466 1.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4516 -0.1741 1.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4217 -0.4747 -0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9017 -0.0343 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0343 1.2703 -2.2034 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 -0.2833 1.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9316 0.7860 -0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3711 1.9934 -1.0595 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0324 1.0000 -0.0190 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4267 0.1713 -2.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3658 -0.1163 -2.9068 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2074 1.0790 -2.7393 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2418 -1.1339 -1.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4044 -0.9170 -1.3381 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5231 -2.0195 -1.2285 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4798 -1.6670 -3.1569 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8836 -2.6397 -0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0179 -2.5456 0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3207 -0.9689 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1755 -1.0003 -2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9091 -1.5553 1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7309 1.7990 -1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5988 1.5380 -0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1829 2.6085 -0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2030 2.1600 1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0266 1.0221 2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7401 1.7805 0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0632 -0.4922 2.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0858 0.7028 2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0935 -0.9748 1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1516 -1.2061 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 1 1 0 1 24 1 0 1 25 1 0 2 4 1 0 2 26 1 0 2 27 1 0 3 5 1 0 10 3 1 0 3 28 1 0 4 5 1 0 4 6 1 0 4 7 1 0 5 8 1 0 5 9 1 0 6 10 1 0 6 12 2 0 7 29 1 0 7 30 1 0 7 31 1 0 8 32 1 0 8 33 1 0 8 34 1 0 9 35 1 0 9 36 1 0 9 37 1 0 10 11 1 0 10 38 1 0 11 13 2 0 11 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 20 21 1 0 20 22 1 0 20 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. > 2013-08-08 > 51800-99-8 > B3LYP/6-31G* > 3.8553 debye > -1391.82635128 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 27.0674 0.7575 39.5024 0.3924 47.4625 0.0319 73.6651 0.2389 98.0907 0.1827 106.0523 0.5049 127.0870 1.2885 151.5642 2.2060 165.2955 2.1449 173.6672 0.0442 180.5582 0.2536 203.3889 0.7435 213.0414 0.0627 221.9972 3.4005 245.8648 0.1099 251.3317 0.6319 255.0580 10.2913 262.6183 2.8110 271.2073 1.3679 282.3084 1.7917 303.3424 0.8776 317.7308 0.1917 324.6164 0.4559 351.1962 1.1141 374.5899 1.5940 384.3462 0.8447 390.3725 3.4523 399.3223 0.2753 419.9235 0.8887 479.4158 0.4438 482.3593 7.3416 525.4069 2.5169 533.1235 4.6312 559.6955 10.2860 573.9272 5.0003 587.3062 6.6822 601.4983 1.2699 620.3069 5.2981 646.1477 6.0785 667.0961 3.1934 714.8352 3.7166 732.2315 39.8937 746.9276 22.8872 787.8677 49.1341 845.9139 3.7632 854.6542 7.8548 872.7599 26.8869 916.8846 7.8311 931.2600 15.2401 954.4348 21.8696 959.8715 29.7016 969.0046 3.4191 978.1055 77.2569 1009.6593 6.1042 1018.4488 66.2625 1036.3977 7.3367 1052.3203 12.9503 1069.5164 67.3805 1114.2859 92.2027 1130.8068 3.3629 1149.7496 4.4813 1159.4923 14.7870 1172.3727 30.1296 1182.9682 23.9373 1202.0108 41.3546 1203.1781 88.1686 1228.0045 360.5980 1230.6346 10.4906 1242.6635 8.8795 1249.4311 2.1098 1257.1732 5.3602 1268.6212 202.7528 1277.1472 26.3482 1293.4422 2.8276 1306.8746 87.1423 1320.1062 13.8472 1334.9440 13.5705 1350.1777 16.1363 1363.0265 11.8662 1369.1475 61.5559 1432.9291 5.1052 1439.0992 4.7233 1459.7108 6.3459 1510.1787 3.5352 1516.1735 4.6244 1519.6010 3.7119 1524.8996 3.2648 1530.1950 5.0812 1540.6028 1.2313 1546.2478 5.4674 1557.4245 5.9910 1814.6891 195.8300 1853.3520 121.2759 3052.0452 0.7532 3052.2617 19.6203 3055.5401 10.8487 3059.0262 26.8570 3069.0032 29.3687 3078.8701 29.8456 3102.4568 2.4378 3108.8077 11.7919 3115.9900 29.7805 3120.5366 37.2895 3123.7455 23.5787 3127.8344 22.6449 3130.6978 13.0683 3139.1424 14.2236 3143.3332 29.3583 > 0.53315 GHz 0.17197 GHz 0.17151 GHz > Gaussian 09, Revision D.01 > Niranjan Ravi $$$$