NIST 08031215033D 1 1.00000 -748.60989 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 22 0 0 0 0 0 0 0 0999 V2000 51.9834 29.8837 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 50.7096 29.0593 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 50.8178 27.4760 -0.6427 S 0 0 0 0 0 0 0 0 0 0 0 0 49.7302 29.4119 0.8479 O 0 0 0 0 0 0 0 0 0 0 0 0 51.7038 31.3910 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 49.1945 26.7540 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9863 32.2311 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 52.7196 33.7393 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 54.0014 34.5783 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 52.5723 29.6636 1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 52.5822 29.5401 -0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 51.1218 31.5984 -0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 51.0677 31.6772 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 49.3351 25.8427 0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 48.6538 27.5003 0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 48.6458 26.5286 -1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 53.5660 32.0196 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 53.6236 31.9252 -0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 52.1415 33.9501 -0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 52.0825 34.0444 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 53.7777 35.6491 -0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 54.5846 34.4142 0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 54.6429 34.3203 -0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 4 2 0 3 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 1 10 1 0 1 11 1 0 5 12 1 0 5 13 1 0 6 14 1 0 6 15 1 0 6 16 1 0 7 17 1 0 7 18 1 0 8 19 1 0 8 20 1 0 9 21 1 0 9 22 1 0 9 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. > 2012-08-03 > 2432-77-1 > B3LYP/6-31G* > 0.8942 debye > -748.609894886 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 19.9134 0.2853 57.6612 0.0949 75.8385 0.3684 95.3480 0.2221 107.0274 0.3482 131.5024 1.8737 148.5731 1.7023 206.9625 1.4174 239.5380 7.6698 252.2118 0.0260 288.0817 7.4849 399.2940 1.7054 436.8615 7.4338 502.1913 1.0842 548.5204 16.7741 714.9054 1.0447 739.6043 3.5451 757.8394 39.9265 770.5092 18.7811 858.1122 1.9461 910.9063 3.2225 979.7579 16.8549 989.4805 20.4127 1003.2040 1.9561 1014.9172 61.0795 1034.8487 65.5468 1060.1631 53.5788 1075.0670 1.2260 1133.6434 1.6093 1148.7572 35.8161 1240.1112 0.7535 1278.4532 3.8180 1305.5288 0.1914 1341.4298 7.1673 1348.4242 0.3904 1360.5838 15.1993 1373.0539 5.3128 1407.0929 3.1769 1427.2515 2.1015 1445.0020 0.7880 1491.4975 6.4652 1509.7564 10.4526 1512.3687 6.7587 1516.4022 0.6879 1520.3904 0.6728 1531.4917 6.0119 1532.6319 1.5692 1542.7636 4.6851 1796.3149 194.0745 3014.5418 11.4675 3029.4353 28.8712 3032.6961 1.5820 3039.2023 5.5131 3043.0840 36.6903 3049.6980 41.0312 3065.2390 30.1958 3073.9446 28.6896 3082.5363 0.7267 3104.2443 8.5733 3108.4577 92.7090 3113.3391 42.3504 3167.3268 0.7781 3170.9154 6.5451 > 5.07441 GHz 0.39828 GHz 0.37950 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$