NIST 08011214453D 1 1.00000 -1105.86903 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 23 0 0 0 0 0 0 0 0999 V2000 -0.1005 1.5015 -0.6728 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0662 2.1602 -0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9643 3.4926 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2405 4.1729 0.2051 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4033 5.5373 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3574 6.3348 0.3877 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5202 7.7837 0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2530 8.2927 -1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3670 10.1046 -1.1430 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1089 1.6923 -0.8541 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4119 5.9762 -0.5718 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5297 3.2257 1.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1533 4.4719 2.3280 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8552 2.0386 -0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1772 4.1025 -0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9645 3.6188 -0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 5.9601 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8062 8.2337 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5324 8.0726 0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9971 7.9016 -1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 8.0245 -1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3202 2.5269 1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3726 2.7681 2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3648 4.4546 3.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 3 4 1 0 7 8 1 0 8 9 1 0 4 5 1 0 2 10 2 0 2 3 1 0 5 11 2 0 5 6 1 0 3 12 1 0 1 2 1 0 12 13 1 0 1 14 1 0 3 15 1 0 4 16 1 0 6 17 1 0 7 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 12 22 1 0 12 23 1 0 13 24 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. > 2012-08-01 > B6010420 > B3LYP/6-31G* > 7.5694 debye > -1105.86902725 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 31.8347 4.0241 41.9751 9.9154 54.9531 21.7477 71.2360 2.3161 79.8012 0.4173 107.5546 1.7863 118.3396 0.8830 135.6138 10.4399 164.4170 69.3291 211.1631 9.8347 231.4748 11.0217 273.0409 7.8250 287.0085 17.9740 343.5386 7.8721 399.6016 13.5730 405.4175 3.7082 449.0703 18.4000 488.4885 83.4372 563.0022 70.9338 615.3653 87.4121 654.7946 28.1313 688.5784 20.2458 701.2408 8.5492 731.6433 9.4715 754.1163 25.2928 775.3646 53.0772 799.6218 30.7383 895.0034 12.8193 941.2158 7.4345 962.6663 23.3203 1051.0494 1.6042 1058.0981 3.0423 1083.7791 20.1651 1085.2476 54.4706 1144.3235 24.3867 1179.1109 6.3202 1202.8150 25.4897 1230.0331 16.5269 1233.9581 14.1818 1292.9951 74.8705 1300.4550 60.3286 1311.9021 117.7087 1333.9899 557.1085 1346.8096 86.8054 1352.5467 13.8972 1380.8102 19.7095 1418.7912 11.2290 1453.1715 6.3442 1484.9501 8.5011 1507.6619 11.5003 1518.4912 9.5518 1535.9622 8.7835 1582.2174 283.2920 1798.3400 374.2927 1880.2592 194.8467 3010.9340 52.5954 3015.2080 37.1000 3076.7407 18.9873 3087.9858 26.7232 3118.8416 17.3896 3129.7649 10.7916 3192.2502 4.4883 3535.0276 178.5582 3560.6421 83.9869 3727.8424 34.3291 3778.0026 48.2432 > 1.30612 GHz 0.26355 GHz 0.24759 GHz > Gaussian 09, Revision C.01 > Daniel Du $$$$