NIST 08091211023D 1 1.00000 -467.10536 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 29 29 0 0 0 0 0 0 0 0999 V2000 -10.4119 2.7794 -1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8841 2.8896 -1.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4744 4.3693 -1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1310 2.0032 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6632 0.5557 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6345 1.9940 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7448 -0.3720 0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8554 0.9090 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3483 -0.4630 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3592 -1.1627 0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1422 -1.3760 0.2895 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7776 1.7680 -1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7348 3.0589 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9118 3.4559 -1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6100 2.5233 -2.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4056 4.5264 -1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0160 4.9670 -1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7160 4.7761 -0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3136 2.4628 0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7477 0.1717 -1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6714 0.5362 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1702 2.9440 -0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1904 -1.3720 0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6530 0.0151 1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7927 0.9895 -0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4046 -1.0919 -0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1941 -0.5376 1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7904 -2.1201 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4866 -1.7180 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 9 10 1 0 10 11 1 0 8 6 2 0 6 4 1 0 4 5 1 0 5 7 1 0 7 9 1 0 8 9 1 0 1 12 1 0 1 13 1 0 1 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 3 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 7 23 1 0 7 24 1 0 8 25 1 0 9 26 1 0 10 27 1 0 10 28 1 0 11 29 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. > 2012-08-09 > 19898-86-3 > B3LYP/6-31G* > 1.5058 debye > -467.105356153 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 48.6126 0.4371 58.6746 0.3819 115.1503 1.6966 161.6437 6.0875 185.1723 5.0352 211.5143 2.4169 229.2199 4.4948 262.6592 59.6530 268.5887 44.3961 296.2772 1.6206 314.6840 1.3814 372.6791 1.4433 400.9128 1.3794 420.7738 0.7036 455.1082 1.4055 499.6306 0.4022 515.1412 7.7913 584.7802 0.2519 691.5128 7.4214 749.6834 12.3799 803.6549 4.0511 859.3137 11.1184 877.8361 2.6786 931.2072 4.1381 940.3027 2.2957 952.7380 4.4168 972.7249 0.0501 995.0940 3.3236 1006.5127 5.8098 1024.1758 12.1634 1037.2086 4.7381 1079.5010 40.0454 1087.2179 18.6330 1094.8509 31.8931 1130.7499 6.5024 1144.6785 1.9194 1160.0621 2.3091 1199.9543 5.6675 1211.8949 15.1957 1238.2905 0.9673 1257.8437 0.3914 1270.2619 7.2278 1278.9433 32.9345 1300.1249 12.9861 1337.0521 12.5192 1353.7349 2.9384 1366.9310 2.4856 1378.8165 0.5428 1385.5114 0.5176 1393.9268 2.6166 1401.3565 2.2116 1429.9005 4.3212 1442.2092 0.5333 1452.3587 5.7366 1469.6817 10.7398 1517.6682 1.8676 1518.9915 2.3291 1522.5273 1.0265 1530.3004 1.8560 1535.4647 1.3810 1547.1867 10.8941 1549.6228 5.3419 1727.1835 0.8457 2955.2711 21.7899 2979.2366 57.7574 2992.5186 5.2459 3012.9250 13.6812 3014.5165 75.3880 3021.1612 20.9863 3028.9176 54.9974 3038.0803 19.4318 3044.5251 40.5031 3069.3136 64.6831 3090.1705 45.5648 3097.8670 1.6865 3105.4900 79.0884 3124.0224 35.0772 3127.7171 34.6580 3166.5631 9.6857 3189.2689 31.7692 3756.4915 14.7977 > 2.67552 GHz 0.51385 GHz 0.45146 GHz > Gaussian 09, Revision C.01 > Daniel Du $$$$