NIST 06291405043D 1 1.00000 -728.25686 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 29 0 0 0 0 0 0 0 0999 V2000 -6.7401 0.9360 1.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5298 -0.4677 1.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4384 -1.0739 0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8806 1.7086 0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3576 -1.3979 2.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5438 -0.8994 3.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0925 -2.5917 2.5124 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8236 1.0609 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5761 -0.3229 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3975 -0.5722 -0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0192 0.6237 -1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8884 1.6381 -0.7369 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9151 0.9929 -2.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7353 2.2601 -2.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9915 -0.1294 -2.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7565 1.6516 2.0279 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3032 -2.1401 1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0626 2.7706 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2507 -0.1174 4.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3508 -0.5204 2.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9419 -1.7450 3.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9002 -1.5203 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9073 2.5231 -3.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4034 3.0590 -2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 -0.9154 -2.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1978 0.2434 -3.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5224 -0.6005 -1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3609 1.0747 2.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 5 7 2 0 2 5 1 0 11 13 1 0 13 14 2 0 5 6 1 0 13 15 1 0 1 16 1 0 11 12 1 0 12 8 1 0 8 4 1 0 4 1 2 0 1 2 1 0 2 3 2 0 3 9 1 0 8 9 2 0 9 10 1 0 11 10 2 0 3 17 1 0 4 18 1 0 6 19 1 0 6 20 1 0 6 21 1 0 10 22 1 0 14 23 1 0 14 24 1 0 15 25 1 0 15 26 1 0 15 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. > 2014-06-29 > R518215 > B3LYP/6-31G* > 0.8780 debye > -728.256863987 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 23.5277 0.1954 54.4214 1.8955 69.2603 0.1719 102.6423 19.5849 120.9979 1.6372 178.3859 1.3425 190.2214 48.4738 195.3218 1.4683 222.5234 2.5894 278.7475 1.5926 304.2548 2.2707 335.9556 3.7612 344.7538 7.0201 361.6402 1.9050 380.8373 14.6482 385.3254 7.2043 445.5769 0.6011 477.6897 10.0422 498.1228 1.4920 512.6120 3.0680 572.8475 38.5057 589.8042 3.8994 629.1112 1.2973 636.2512 8.4987 639.0778 1.2466 700.8204 0.0370 715.5805 0.7795 731.9390 3.8773 763.0057 0.0499 785.7073 4.7340 825.8623 17.4611 854.5133 21.4086 869.2841 22.7218 924.3256 40.7276 926.8227 1.5266 939.6902 16.8292 966.7161 7.2624 977.3135 20.2353 1032.7506 1.9184 1053.2235 19.1010 1055.6297 4.2932 1087.3717 0.4660 1124.7998 11.7150 1166.8603 202.2135 1190.5204 72.1861 1213.7277 15.4632 1263.6731 83.3922 1268.5641 102.7201 1289.9087 66.5960 1329.6928 73.7382 1370.9688 33.8553 1405.7247 24.4299 1413.1278 139.3082 1439.4399 0.1983 1459.0725 4.4502 1484.9964 10.2829 1509.6604 116.6819 1509.7494 27.9616 1525.3196 36.0997 1528.3354 3.7682 1529.1558 9.7602 1616.9049 26.1417 1632.5148 65.3849 1679.6121 190.6656 1708.5569 0.7163 1760.4485 175.7868 3023.2108 6.4719 3045.9777 18.7963 3089.0184 8.5412 3097.3197 18.7197 3140.7453 19.3995 3161.7173 6.6599 3182.5470 4.3143 3232.0723 3.0580 3240.2225 0.3765 3268.8383 8.2061 3277.4686 6.0716 3821.6362 183.2551 > 1.45459 GHz 0.26087 GHz 0.22184 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$