NIST 07071510333D 1 1.00000 -405.56182 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 23 0 0 0 0 0 0 0 0999 V2000 3.2817 -2.5301 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4694 -1.7900 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0776 -1.9449 0.0418 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2981 -4.0375 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 -0.4015 -0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8172 -2.4627 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1007 0.2241 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9762 -0.6094 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9705 1.7255 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5812 -0.0401 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8964 -4.3910 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2760 -4.4035 0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7328 -4.4894 -0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2412 0.2076 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6187 -1.7259 -0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0345 -3.0549 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8736 -3.1524 -1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 2.2008 -0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3466 2.0390 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5031 2.1373 0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1344 -0.8568 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4785 0.6392 0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3151 0.5379 -0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 2 6 1 0 0 0 0 2 1 1 0 0 0 0 3 8 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 2 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 5 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 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 > 3748-84-3 > B3LYP/6-31G* > 1.7916 debye > -405.561815822 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 100.8709 0.0003 115.9774 0.0121 119.4733 0.0005 136.6078 2.7502 151.7835 0.0296 184.9181 1.3623 269.4514 1.1647 281.6551 0.0020 299.0401 0.9700 303.0017 0.4047 361.4171 0.0001 462.2029 0.2427 465.3481 0.0801 524.5103 0.3817 527.3992 1.7384 609.6993 0.0001 676.9258 2.6441 739.4566 2.6923 753.0301 2.2165 820.1508 3.4014 918.0022 4.0147 997.9009 5.6104 1019.8982 0.1526 1025.0910 28.2441 1053.5239 9.8718 1058.0391 0.0030 1066.4724 0.0919 1081.1495 0.6705 1088.6654 0.0009 1114.8669 0.2574 1226.5524 11.2659 1267.0497 2.9084 1312.1834 0.7941 1313.0493 0.1619 1416.3656 0.8476 1429.2508 0.3737 1446.1013 0.0098 1447.0850 0.0590 1453.0231 0.4236 1483.3447 64.5752 1507.1725 0.0591 1507.5622 1.8746 1507.7305 0.2524 1513.3017 7.3454 1521.4181 2.2265 1522.2710 26.2824 1527.4247 22.7753 1528.0229 14.8328 1610.5326 25.0710 1660.8216 7.9046 3037.5054 7.2553 3037.5733 97.3648 3037.8175 13.5105 3038.6398 2.7417 3083.1084 4.2885 3083.3602 61.5777 3086.5393 6.2069 3086.9714 10.7916 3120.6643 16.7273 3121.1954 22.3577 3157.3558 2.8137 3157.5902 15.9257 3164.9854 25.5186 > 2.17699 GHz 1.08487 GHz 0.73726 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$