NIST 08031215123D 1 1.00000 -827.04876 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 21 0 0 0 0 0 0 0 0999 V2000 6.3385 1.8251 -0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9819 2.0666 -0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2211 1.0359 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.1882 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1663 -0.4359 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9257 0.5990 -0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3284 0.4113 -0.8558 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8000 -1.7573 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3711 3.4119 -1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0513 0.6084 1.6792 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.2652 0.5534 0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9513 2.6091 -1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1626 1.1906 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2022 -0.9763 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5565 -0.5215 -1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7151 1.0939 -1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1814 -2.2927 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6440 -1.6267 0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0731 -2.4165 0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2849 3.3393 -1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5678 4.1352 -0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7813 3.8351 -1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 5 8 1 0 2 9 1 0 10 11 1 0 1 6 2 0 6 5 1 0 5 4 2 0 4 3 1 0 3 2 2 0 1 2 1 0 1 12 1 0 3 13 1 0 4 14 1 0 7 15 1 0 7 16 1 0 8 17 1 0 8 18 1 0 8 19 1 0 9 20 1 0 9 21 1 0 9 22 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 > 51786-53-9 > B3LYP/6-31G* > 4.7164 debye > -827.048763283 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 29.3026 2.6697 37.6044 1.6459 51.3722 0.1462 129.3980 1.4119 160.2741 27.7964 182.2999 0.3223 250.0536 13.7057 289.3260 4.6925 306.3426 2.4471 318.6980 1.8611 353.2388 6.2276 447.1539 1.0824 455.2620 5.8353 488.9466 0.9841 569.2376 10.1749 578.9132 1.2252 708.4085 25.1696 726.5671 4.7797 763.2370 12.5893 788.7695 22.0669 824.5964 29.8711 857.4587 35.0738 875.5720 18.6036 948.6790 4.4882 950.2716 62.8074 979.5466 247.5564 1025.5923 3.4946 1041.8798 1.6081 1072.7689 2.7514 1077.1289 7.9978 1124.9616 15.4899 1184.5881 14.5786 1193.7964 0.7168 1245.9932 1.6142 1298.4427 55.5377 1337.6685 3.4370 1361.1303 2.2369 1443.9716 0.0143 1446.3031 0.8408 1469.3314 27.4209 1517.9358 2.4826 1518.4621 7.7249 1519.6179 6.2600 1532.7688 30.6868 1564.0208 51.3699 1636.4171 35.7314 1675.0889 25.3387 1689.0004 77.3049 2061.3439 2521.3266 3019.6166 37.7295 3043.0790 29.8410 3081.2932 13.8912 3098.6229 20.9150 3125.8743 16.3154 3133.2592 11.8102 3161.8666 19.8955 3178.7189 10.8859 3196.6806 21.0373 3494.3703 8.4664 3585.1389 12.2492 > 1.58556 GHz 0.56028 GHz 0.46784 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$