NIST 08031215093D 1 1.00000 -1358.18661 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 17 17 0 0 0 0 0 0 0 0999 V2000 8.6533 -0.9336 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1491 0.3477 -0.2613 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1194 -0.8669 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3199 1.7837 -0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7936 0.5029 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9561 2.0428 -0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4567 3.0646 -0.9888 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0488 1.0176 -0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2785 -0.8564 0.0591 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8652 -0.5072 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4935 -0.2541 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3275 1.3485 -0.5448 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.3209 -1.2418 1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3226 -1.6946 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6097 3.0344 -0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1947 -1.5045 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7828 -1.0455 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 5 1 0 3 9 3 0 4 7 1 0 8 12 1 0 4 5 1 0 5 10 2 0 10 11 1 0 11 8 2 0 8 6 1 0 4 6 2 0 1 13 1 0 1 14 1 0 6 15 1 0 10 16 1 0 11 17 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. > 2012-08-03 > 3956-63-6 > B3LYP/6-31G* > 3.8008 debye > -1358.18660805 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 34.6783 2.2409 86.5068 3.4569 100.8217 12.5947 130.6849 1.3033 175.7534 0.2075 188.9014 0.4694 212.1410 3.3920 285.7181 2.1978 344.3564 0.0767 384.6385 1.9722 389.9582 0.5760 408.0965 0.9113 451.8198 1.7350 520.1500 4.0300 555.2837 1.7659 568.0170 2.9422 670.9716 8.0311 703.9671 0.4961 760.5073 69.5598 809.3334 33.2692 863.9580 10.9800 888.1401 15.9177 929.2814 0.0019 974.6629 15.0726 1051.0481 1.2444 1063.7953 12.4918 1095.4320 121.8632 1129.2471 55.0544 1186.2063 2.9564 1272.0029 1.4127 1286.6271 84.6911 1307.3602 176.5289 1342.1062 77.6579 1424.8794 76.8607 1430.8788 9.9784 1518.4153 135.3474 1533.9586 101.5810 1621.8316 11.4089 1643.2611 12.6961 2388.5344 0.3371 3024.3472 20.3876 3062.5351 11.4104 3222.0683 7.4088 3235.9224 2.7818 3242.8953 0.5474 > 1.42131 GHz 0.34847 GHz 0.28035 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$