NIST 07021516023D 1 1.00000 -1457.70963 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 24 0 0 0 0 0 0 0 0999 V2000 4.3665 3.2699 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1822 3.7830 -0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 5.0244 -0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 5.7929 -1.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5248 5.3185 -2.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0224 4.0737 -2.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2226 1.8719 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7887 0.6290 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1041 -0.5462 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8416 -0.4750 -0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2654 0.7530 -0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9484 1.9447 -0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9565 2.9781 0.1971 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3065 2.8819 0.7147 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9697 -1.9592 -1.0653 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7535 5.3828 -0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9398 6.7591 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0537 5.9079 -3.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9297 3.6901 -2.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7689 0.6044 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5433 -1.5101 0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2857 0.7928 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4336 3.7712 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 14 1 0 0 0 0 3 2 2 0 0 0 0 3 16 1 0 0 0 0 4 3 1 0 0 0 0 4 17 1 0 0 0 0 5 4 2 0 0 0 0 5 18 1 0 0 0 0 6 5 1 0 0 0 0 6 19 1 0 0 0 0 7 13 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 9 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 10 15 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 1 1 0 0 0 0 13 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. > 2015-07-02 > R343209 > B3LYP/6-31G* > 3.8047 debye > -1457.70963453 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 31.0462 0.2304 72.5903 0.2711 74.6164 0.0717 125.8023 0.3099 157.0866 0.1533 204.4691 0.2876 232.3502 0.3647 273.4434 1.3587 321.4668 1.3911 342.0677 0.7148 378.7821 0.3527 386.6644 3.1980 430.1283 4.9266 437.9234 78.4550 456.5809 2.9616 491.7977 9.5064 508.9640 2.8962 560.7313 4.2437 587.2273 1.0974 639.8240 7.3387 659.4357 31.6734 696.9523 13.7175 727.8462 3.9522 747.9065 5.4961 770.8266 45.9100 779.1118 14.6348 835.0095 26.5033 865.1753 5.7588 883.8957 0.0850 897.8972 7.5742 951.2626 0.0626 956.3722 1.0240 990.4608 0.0744 1032.5556 22.2753 1061.3624 21.4708 1091.8382 13.3507 1114.5728 20.3950 1151.0553 2.7259 1156.6707 6.6731 1197.2644 0.1363 1213.3922 91.0013 1274.6533 94.2247 1280.8687 23.2195 1308.3168 4.8783 1323.2927 20.3970 1335.7305 4.5729 1379.1143 44.8450 1454.1794 12.7318 1481.1422 18.8975 1512.3171 122.8715 1534.2120 73.5329 1617.4123 2.9843 1629.4316 9.4475 1647.5725 2.2563 1666.9097 2.7420 3192.6168 0.8078 3202.1206 7.0619 3214.7823 2.4367 3215.1930 14.8348 3227.0705 0.6538 3227.2207 6.9964 3229.4847 3.5628 3707.0521 97.4954 > 0.76679 GHz 0.31228 GHz 0.26486 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$