NIST 07071516323D 1 1.00000 -253.11227 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 19 18 0 0 0 0 0 0 0 0999 V2000 3.9549 0.0146 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7231 1.3483 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2319 1.0645 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0335 3.4312 -1.5272 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4169 2.1205 -1.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2555 2.1642 1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8735 0.1815 -0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1315 -0.5765 0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2654 -0.5929 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8147 1.9927 0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4573 0.4946 1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5927 0.4811 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7713 4.0742 -0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0488 3.3581 -1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3293 2.2570 -1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7066 1.4859 -2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4434 1.6201 2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7838 3.1229 1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1798 2.3752 1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 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. > 2015-07-07 > 5813-64-9 > B3LYP/6-31G* > 1.3867 debye > -253.112272638 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 122.9832 1.4219 215.2883 1.8297 251.0527 4.1162 260.4551 1.7152 266.8840 0.3715 321.8550 11.7457 345.6531 23.6010 354.5953 1.0646 401.8376 0.4889 423.5471 5.1664 512.5931 7.2423 723.5085 19.9127 863.9107 1.1926 873.3637 82.2993 917.2943 142.7626 946.4058 0.5698 951.8172 38.0824 968.9393 0.0525 1043.0610 0.1857 1048.6610 3.2959 1122.0411 6.1460 1161.0438 0.1964 1248.6336 6.3834 1282.3773 0.8508 1303.2979 2.3673 1397.3260 7.2591 1417.5274 0.1202 1424.2453 7.0347 1427.9916 4.4525 1458.2750 5.0727 1507.4070 0.0562 1511.9676 0.0557 1517.7373 0.2641 1519.3282 0.5965 1537.1985 4.7217 1539.0319 6.6069 1548.5565 12.3385 1701.5138 15.9957 3027.7178 30.3552 3033.7318 48.6322 3034.2464 36.8543 3043.6127 3.7733 3068.3423 27.1116 3098.0900 1.2810 3100.1552 4.7389 3100.3276 9.6036 3103.2429 55.4595 3103.3872 61.3957 3108.2949 87.6380 3473.5089 1.2847 3561.2403 0.3727 > 4.29094 GHz 2.50643 GHz 2.50171 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$