NIST 06271401543D 1 1.00000 -806.14628 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 28 0 0 0 0 0 0 0 0999 V2000 7.2981 0.4436 2.0553 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2627 -0.5157 2.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2086 -1.6049 2.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2583 -1.1600 1.2467 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3134 0.3966 1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9760 0.4460 -0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9826 0.5470 -1.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6720 0.6472 -2.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6891 0.7517 -4.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3838 0.8528 -5.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2348 -0.6021 4.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6793 -2.5904 2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5638 -1.6378 3.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6482 1.2616 1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6432 1.3189 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6096 -0.4425 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3182 -0.3283 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3380 1.4266 -1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3410 1.5206 -2.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3178 -0.2314 -3.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0226 -0.1223 -4.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 1.6283 -3.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6563 0.9257 -6.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0308 1.7374 -5.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0117 -0.0263 -5.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8062 -1.5378 3.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9264 0.2422 4.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7040 -0.6010 4.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 2 11 1 0 5 4 1 0 4 3 1 0 3 2 1 0 2 1 2 0 5 1 1 0 3 12 1 0 3 13 1 0 5 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 10 23 1 0 10 24 1 0 10 25 1 0 11 26 1 0 11 27 1 0 11 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. > 2014-06-27 > R498121 > B3LYP/6-31G* > 1.6706 debye > -806.146279143 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 38.9339 1.3341 52.4634 1.0561 55.5831 0.8765 87.2994 2.8553 120.8717 0.1949 137.8037 0.2503 146.7087 0.2552 167.9529 0.2351 215.8618 0.1229 249.2671 0.0086 274.1359 2.1836 323.4787 1.5868 354.0582 0.5654 438.7231 1.1066 454.6834 1.2546 487.1289 1.2491 542.6880 6.1566 587.9474 12.0491 704.3197 13.3610 741.5380 5.9189 773.0255 2.5192 775.9345 0.3963 847.4282 0.8828 866.1897 7.0242 901.8984 6.2981 909.3930 1.6693 963.4320 25.8417 984.9365 2.0675 1022.8194 0.4400 1034.9628 10.2155 1045.6903 3.6183 1062.0217 2.4321 1074.3857 0.6311 1104.2475 4.4338 1138.3921 4.2600 1145.3403 2.9358 1165.7115 1.1990 1202.4818 15.5865 1235.7734 5.2173 1263.9917 9.6847 1274.1238 20.3357 1306.1638 29.7182 1311.8834 2.4850 1332.0944 6.8034 1346.2326 0.4563 1346.9368 1.7989 1375.9088 12.1307 1410.7458 0.1171 1425.7664 0.2436 1432.5452 8.2313 1441.4341 1.0764 1503.9967 4.7191 1505.9493 1.5722 1508.2571 8.8805 1509.0871 11.0189 1515.3251 0.2321 1519.7502 0.7858 1529.6158 5.2332 1532.0439 0.8464 1542.2412 3.6331 1760.4761 47.2457 3013.8540 2.2222 3018.4463 7.2726 3028.3483 48.5671 3037.8515 3.6861 3040.2379 15.6372 3041.6630 62.6471 3046.1434 2.0985 3053.3163 36.2481 3053.6771 16.3398 3057.0753 19.9972 3069.7591 25.2254 3086.9436 3.8523 3090.3467 60.1001 3098.9024 17.6479 3106.0429 71.7728 3111.0946 44.4372 3163.0539 7.4576 > 2.53638 GHz 0.32652 GHz 0.30187 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$