NIST 06201411253D 1 1.00000 -816.92622 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 14 14 0 0 0 0 0 0 0 0999 V2000 3.0880 -0.8774 1.0442 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0510 -0.2493 -0.2667 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2262 -0.1330 -1.0964 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2054 0.1640 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9655 1.3606 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6092 -1.1221 -0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4003 1.2410 -0.1054 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9025 -0.9611 -1.1745 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8716 0.3354 0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4255 0.0778 1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6919 2.2888 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8003 1.4738 -1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0604 -1.3451 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6605 -1.9853 0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 2 0 2 7 1 0 7 5 1 0 5 4 1 0 4 6 1 0 6 8 1 0 2 8 1 0 4 9 1 0 4 10 1 0 5 11 1 0 5 12 1 0 6 13 1 0 6 14 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. > 2014-06-20 > 1073-05-8 > B3LYP/6-31G* > 6.0209 debye > -816.926216455 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 77.6997 1.0397 176.9101 4.4669 260.9073 0.6167 307.0694 3.2079 361.3094 3.8131 449.8571 10.9678 457.7966 4.9438 488.9083 12.3778 519.6290 14.7641 643.7932 17.2115 701.0262 71.0789 752.0997 196.8617 850.1300 41.7873 896.1337 9.2585 925.7268 21.3026 956.6950 71.9911 1056.3211 122.7592 1072.8396 82.3906 1146.0496 15.4418 1174.0808 226.0329 1253.8636 0.6492 1268.8402 11.2858 1300.1562 1.4686 1388.0563 0.1535 1391.0362 213.3908 1407.8775 12.6528 1426.2475 18.3902 1510.6047 4.5747 1529.3897 2.9837 1538.4874 1.9388 3080.4460 8.3223 3081.8508 25.8232 3104.9223 24.3333 3126.3351 6.9528 3155.0103 11.5035 3162.1224 13.9288 > 3.12876 GHz 1.75398 GHz 1.53703 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$