NIST 08031215053D 1 1.00000 -765.18198 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 32 0 0 0 0 0 0 0 0999 V2000 48.9508 44.4402 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 48.7332 43.1464 0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 50.4784 44.0321 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 48.5437 44.3823 -1.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 50.0407 42.8094 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 49.5386 43.8803 -2.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 47.4032 42.6483 0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 49.1681 43.0918 -3.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 50.8766 43.7925 -1.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 51.8293 44.8856 -2.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 52.5062 44.6740 -3.3643 O 0 0 0 0 0 0 0 0 0 0 0 0 51.9640 45.9405 -1.6380 O 0 0 0 0 0 0 0 0 0 0 0 0 52.4789 43.4083 -4.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 47.2773 41.5721 1.7957 O 0 0 0 0 0 0 0 0 0 0 0 0 46.4027 43.2201 0.6039 O 0 0 0 0 0 0 0 0 0 0 0 0 48.4173 40.8567 2.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 48.6421 45.3613 0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 51.1580 44.7200 0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 47.5334 44.5927 -1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 50.6054 41.9552 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 51.3169 42.8024 -1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 48.2554 43.4862 -4.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 52.9516 43.5960 -5.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 53.0682 42.6635 -3.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 51.4595 43.0348 -4.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 48.0225 40.1124 2.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 48.9379 40.3462 1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 49.1101 41.5164 2.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 1 4 1 0 5 2 1 0 2 6 1 0 2 7 1 0 3 5 1 0 9 3 1 0 4 6 1 0 4 9 1 0 8 5 1 0 6 8 1 0 7 14 1 0 7 15 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 2 0 11 13 1 0 14 16 1 0 1 17 1 0 3 18 1 0 4 19 1 0 5 20 1 0 6 21 1 0 8 22 1 0 13 23 1 0 13 24 1 0 13 25 1 0 16 26 1 0 16 27 1 0 16 28 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. > 2012-08-03 > 29412-62-2 > B3LYP/6-31G* > 4.2079 debye > -765.181978558 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 31.4332 3.3154 46.6098 1.6028 57.4486 1.2088 74.6201 6.3087 126.2788 13.7280 139.4465 1.6394 153.7655 3.7077 175.2543 11.4598 184.3094 0.8012 207.8169 1.3133 228.2278 6.8940 235.2285 3.1489 250.6811 6.0148 285.6849 2.0733 333.3494 2.2433 418.4697 11.4971 427.5496 4.2463 445.0050 9.6651 467.7783 1.5454 491.4270 8.7440 586.1989 26.0553 609.3040 3.7857 652.8741 29.2513 675.3517 19.3793 695.6338 64.1708 706.6308 61.9904 745.2769 49.6770 783.0376 9.3817 845.2291 11.7304 870.3406 25.7058 876.8802 1.6496 906.2854 4.8669 912.4852 43.3527 954.7354 24.2444 988.0098 3.4370 1019.4040 5.3430 1036.9727 10.2769 1054.5308 67.6511 1067.3120 96.9090 1084.0249 31.1875 1124.2312 48.3404 1150.9833 64.9994 1167.5567 136.4521 1180.7829 0.8639 1184.0923 3.9131 1189.2637 20.9544 1213.4850 2.9166 1222.1863 7.9012 1250.2588 55.7649 1261.3650 97.3949 1272.9107 11.8060 1292.9689 130.6410 1307.5700 73.5018 1321.7038 212.6729 1369.4370 58.7849 1389.7803 12.2179 1498.1800 24.1071 1504.2339 12.6791 1513.0196 7.7289 1526.3478 16.8404 1531.7017 22.6312 1535.1750 5.5239 1537.4505 20.5954 1659.9498 47.2130 1796.7775 245.6209 1831.5375 244.0748 3011.2891 70.7583 3029.1581 32.4182 3055.3293 21.3448 3093.7621 8.5151 3095.0135 5.0120 3105.7106 15.8296 3128.2272 25.8779 3132.1678 1.9530 3164.4956 20.2452 3170.1763 23.4830 3222.4089 13.2106 3232.4402 3.1915 > 1.17745 GHz 0.28508 GHz 0.27609 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$