NIST 07091508243D 1 1.00000 -808.56251 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 19 19 0 0 0 0 0 0 0 0999 V2000 6.6844 4.2790 -1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0469 2.9943 -0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1859 1.8471 -0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6592 5.3629 -1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7753 0.5771 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7935 1.9511 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3628 6.1153 -3.0882 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0088 -0.5489 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 0.8280 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6303 -0.4279 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 4.5873 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1032 2.7494 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5759 6.2001 -0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6885 5.0009 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8497 0.4766 -0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3051 2.9166 -0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4887 -1.5194 -0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9538 0.9307 -0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0282 -1.3025 0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 8 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 6 1 0 0 0 0 9 18 1 0 0 0 0 10 9 2 0 0 0 0 10 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. > 2015-07-09 > 2687-12-9 > B3LYP/6-31G* > 2.7595 debye > -808.562507182 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 19.5604 1.1739 66.6655 1.1050 97.0179 0.5697 146.8752 1.4206 253.7524 6.0459 297.0019 0.7962 355.8671 5.8521 413.4950 0.0173 443.7294 11.0713 517.1350 17.1901 612.4164 22.7975 634.6671 0.0132 667.4141 62.5722 705.2296 13.2639 768.2044 53.9250 829.9714 1.2677 851.0099 0.4003 872.0301 3.6379 927.3854 0.4379 942.7236 2.1819 964.9015 0.0040 993.1446 3.0592 1013.6865 26.6956 1016.3507 0.4181 1059.3071 1.0193 1101.1902 11.4322 1119.1581 6.4560 1190.8374 17.9039 1194.0930 0.3032 1218.0217 0.1606 1246.6340 0.4141 1292.5271 76.3472 1333.9807 5.8605 1349.2714 8.3164 1372.3562 2.0924 1388.7244 3.7353 1497.3815 8.3480 1511.8852 1.2703 1547.1366 8.6650 1635.9445 2.6380 1662.2425 0.1676 1721.6427 20.7102 3101.3556 18.7129 3144.5782 14.8466 3161.4595 3.7286 3178.7385 8.3282 3184.6814 5.7491 3188.4071 9.8550 3196.4561 11.4500 3205.5906 36.1968 3213.2197 19.1009 > 3.79732 GHz 0.40440 GHz 0.38214 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$