NIST 06231415033D 1 1.00000 -709.28127 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 19 0 0 0 0 0 0 0 0999 V2000 34.8373 30.0470 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6009 29.1262 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6247 31.5584 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0777 27.6663 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7741 29.3293 1.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5384 29.3784 -1.4476 S 0 0 0 0 0 0 0 0 0 0 0 0 35.8844 32.3926 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5319 32.0864 0.1195 O 0 0 0 0 0 0 0 0 0 0 0 0 35.4603 29.7927 -0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 35.4652 29.8295 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 33.2268 26.9777 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 34.6500 27.4827 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 34.7221 27.4307 0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 31.9310 28.6324 1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 32.3890 30.3483 1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 33.4001 29.1390 2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 32.1735 30.6447 -1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 36.6759 32.0657 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 36.2723 32.2727 -1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 35.6537 33.4459 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 2 5 1 0 2 6 1 0 3 7 1 0 3 8 2 0 1 9 1 0 1 10 1 0 4 11 1 0 4 12 1 0 4 13 1 0 5 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 7 18 1 0 7 19 1 0 7 20 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. > 2014-06-23 > 19872-52-7 > B3LYP/6-31G* > 3.4098 debye > -709.281272699 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 35.6462 1.9293 101.2106 0.5202 121.5349 2.9676 171.2628 3.2096 243.4590 1.7959 276.4345 0.4343 277.6663 1.7750 292.2706 0.1404 316.4121 1.2950 330.5881 31.0049 361.3638 1.0524 371.0168 2.1701 450.7889 5.5330 474.6794 0.4682 574.9891 11.3785 632.4450 6.6659 819.0470 0.1166 828.4587 2.2576 851.1754 3.8217 890.3124 2.3302 955.2196 8.2945 962.9472 4.8459 989.9213 5.3545 1040.0384 0.8231 1068.4142 2.2508 1172.3583 23.9643 1178.4257 44.3176 1217.0728 38.6561 1246.4845 4.8795 1297.2392 10.9157 1395.4012 23.4695 1413.7378 47.3920 1426.7816 12.3233 1446.7908 2.6696 1467.4404 5.4913 1494.6435 12.3133 1505.0292 11.6643 1513.7507 8.2211 1520.3922 0.4896 1529.0043 3.0543 1545.1316 8.4743 1807.2258 113.2155 2694.1263 3.6601 3004.0682 17.3426 3037.1895 28.6782 3047.4366 29.4945 3050.5816 3.7979 3064.1579 9.0872 3110.2363 6.6860 3111.8395 19.2440 3117.1662 22.9179 3129.7825 24.3172 3166.3755 5.1192 3167.0728 11.0698 > 2.44525 GHz 1.11626 GHz 1.01740 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$