NIST 07241410593D 1 1.00000 -975.08653 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 20 0 0 0 0 0 0 0 1 V2000 6.3378 1.7337 -0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6745 0.4173 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9991 2.0949 -0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6588 -0.5183 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0446 0.1127 -0.1997 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9741 1.1830 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6004 3.7510 -1.1819 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3275 -0.1205 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7319 -2.1119 0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9802 -0.9306 0.0802 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6306 -1.0887 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0678 -2.1304 0.3936 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1124 2.4694 -0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9198 -1.5314 0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6925 0.8632 -0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9366 1.4859 -0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5444 -0.8484 0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7787 -1.8156 0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5026 -2.4593 1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5092 -2.9115 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 3 7 1 0 5 11 1 0 9 10 1 0 10 11 1 0 11 12 2 0 1 2 1 0 2 4 2 0 4 8 1 0 8 6 2 0 6 3 1 0 1 3 2 0 1 13 1 0 4 14 1 0 5 15 1 0 6 16 1 0 8 17 1 0 9 18 1 0 9 19 1 0 9 20 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. > 2014-07-24 > U314750 > B3LYP/6-31G* > 2.3723 debye > -975.086527580 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 39.7870 0.9168 61.8824 4.5051 109.5761 1.6103 114.5218 1.4615 153.2429 2.7502 189.5962 0.2379 218.5052 0.9072 251.0244 0.6740 294.6226 15.7698 362.7055 13.9175 388.5093 1.0005 432.0661 4.9847 450.9766 0.9054 552.6103 92.5812 577.7105 0.3340 636.7173 2.5873 693.8526 10.2087 698.5036 17.5874 750.8246 16.7208 753.0950 8.6600 794.4946 36.5318 857.8842 24.4148 897.1673 57.9613 905.0905 1.6219 982.9731 21.7008 986.5311 1.3188 1011.3401 8.4845 1104.9484 15.3136 1114.1456 64.8189 1132.2977 28.9642 1188.1008 0.6354 1203.9585 4.3304 1221.7430 94.9729 1251.1735 467.2504 1281.7964 104.1490 1342.3593 45.5698 1360.6433 29.6509 1452.0153 133.4380 1493.0189 8.4686 1512.2217 5.7569 1527.3409 52.8931 1533.3421 103.6283 1580.9440 416.2624 1641.1908 142.3246 1658.0613 143.5529 1827.2952 246.2494 3076.2340 40.7600 3151.3998 21.6531 3181.8200 17.9010 3199.1973 13.3976 3202.6926 2.2820 3232.8169 2.7639 3271.4609 4.6627 3617.0352 32.7583 > 2.26756 GHz 0.34137 GHz 0.29726 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$