NIST 07091502023D 1 1.00000 -9687.30854 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 28 0 0 0 0 0 0 0 0999 V2000 0.7418 1.1628 -0.2720 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4177 -0.1064 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5046 -1.0033 0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0684 -0.3340 2.0400 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6529 0.8457 1.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2054 1.8304 0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4421 1.4537 -1.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1637 2.8175 -1.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5047 3.9143 -1.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2465 5.3720 -1.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 2.7389 -2.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4205 2.8674 -4.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8216 2.2856 -1.8214 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8584 2.6708 -4.9997 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 3.2930 -4.9652 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6790 0.6985 -2.5120 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5113 5.8840 -2.3425 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4909 6.2133 0.1016 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6321 6.1040 -2.8956 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3321 0.1141 0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6836 -0.5787 -0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0422 -1.8963 1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -1.3168 0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9523 1.2953 2.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5604 0.5977 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3859 2.7000 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0436 2.1729 1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4179 3.7563 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 16 2 0 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 10 19 1 0 0 0 0 10 18 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 12 14 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 > 62398-55-4 > B3LYP/6-31G* > 2.6130 debye > -9687.30854092 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 19.8449 0.0816 27.2179 0.1852 30.0572 0.2818 38.0764 0.2122 50.8059 0.0009 58.6637 1.1154 60.7732 2.7476 89.0018 0.3407 98.4068 0.0551 105.9524 0.2232 127.3717 0.5569 145.0858 0.1242 161.5664 0.1416 164.1688 0.1816 182.2896 1.0612 207.5494 1.6318 226.5642 1.1296 252.8132 1.9841 293.5050 3.7110 304.1665 5.8406 347.6918 7.3414 352.9432 9.6207 384.6410 2.4217 386.4245 4.8374 424.0680 3.7339 441.0495 9.1139 466.1797 18.7852 487.6137 33.3755 505.8768 12.4756 541.2440 5.9249 594.8432 33.0956 626.1844 35.2206 632.5698 49.2508 649.7673 10.3651 690.5658 54.0914 757.4852 1.7125 807.4419 63.9743 836.3983 39.2887 863.9631 0.3312 873.7887 46.7001 908.1788 99.3976 936.2031 17.0031 939.6144 26.7518 989.1340 18.2928 1024.9633 3.0250 1044.4429 20.3347 1075.8420 45.2282 1103.1036 9.7860 1139.5197 35.8022 1149.6455 113.0442 1177.7670 10.5052 1221.7458 1.4675 1255.9910 14.3013 1274.0677 198.2792 1309.8159 78.1361 1339.7288 16.7066 1377.7037 0.7807 1400.0248 2.1385 1408.3216 12.2212 1416.7261 4.5805 1440.4657 0.7557 1462.1956 171.6942 1501.0181 8.0843 1512.8039 8.7826 1515.4819 0.2231 1528.7460 3.6977 1652.4392 17.9325 1699.4186 21.3857 1744.3823 246.4345 2999.3608 26.2859 3007.5794 44.8289 3045.3449 12.2449 3051.3810 52.4294 3115.7405 32.8760 3120.1230 41.0058 3165.8725 3.6076 3167.1984 7.7357 3187.7075 0.2457 > 0.18522 GHz 0.13537 GHz 0.10306 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$