NIST 07151406053D 1 1.00000 -2112.44913 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 35 37 0 0 0 0 0 0 0 0999 V2000 6.3061 1.8675 -0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9995 2.0057 -1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1047 0.9382 -1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5220 -0.2936 -0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8133 -0.4629 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6969 0.6184 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9599 4.0521 0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4443 3.6329 1.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2296 4.5395 2.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5305 5.8848 2.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0424 6.3331 1.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2528 5.4133 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9038 2.2575 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3992 1.9603 -1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5767 2.0303 -2.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2435 2.4016 -2.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7148 2.7069 -0.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5657 2.6310 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2352 3.0854 -0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4031 -1.6507 -0.6926 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2555 7.0365 3.8091 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.0858 1.4973 -1.3259 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6721 2.9670 -1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0979 1.0565 -1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1277 -1.4276 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7071 0.4759 0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1924 2.5881 1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8271 4.2042 3.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2684 7.3845 1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6558 5.7627 -0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5553 2.2042 0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9752 1.8014 -3.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6015 2.4527 -2.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1892 2.8768 1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9949 3.6395 -1.6409 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 23 1 0 0 0 0 3 2 2 0 0 0 0 3 24 1 0 0 0 0 4 20 1 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 5 25 1 0 0 0 0 6 5 1 0 0 0 0 6 26 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 27 1 0 0 0 0 9 8 2 0 0 0 0 9 28 1 0 0 0 0 10 21 1 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 29 1 0 0 0 0 12 11 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 13 31 1 0 0 0 0 14 22 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 33 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 18 34 1 0 0 0 0 19 7 1 0 0 0 0 19 1 1 0 0 0 0 19 35 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. > 2014-07-15 > R396288 > B3LYP/6-31G* > 1.4797 debye > -2112.44912629 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 24.4597 0.0628 27.9894 0.0883 34.1479 0.1345 35.0161 0.1086 45.0214 0.1259 47.6950 0.3932 122.4422 0.0772 132.2361 0.0585 133.1161 0.0579 197.9925 0.3347 206.6409 0.4051 207.3461 0.4190 281.9279 0.3750 320.4313 0.3023 320.8283 0.2885 327.1207 0.0388 348.3769 0.5896 349.0971 0.6080 419.1028 0.9033 419.4116 0.9118 422.8490 0.0104 432.7428 9.3244 433.5329 9.5543 480.8615 0.0710 517.2974 8.7072 535.8357 30.5065 536.9969 31.0656 641.5705 1.3412 644.7367 0.2177 644.9057 0.2160 689.1873 8.9155 690.0002 9.0077 698.1419 0.0043 736.0619 0.0059 737.1751 0.0239 746.1178 0.2316 802.4608 23.4367 830.6680 55.2705 831.2400 53.5946 843.4750 1.9038 844.0101 2.3968 845.0557 0.2047 869.5246 12.0889 890.5191 5.2168 891.0090 4.6928 963.0388 0.0872 963.5138 0.3814 963.9739 0.3821 969.8362 0.1204 970.6014 0.1210 975.3749 0.0171 1031.6744 59.6233 1031.8454 59.2460 1032.8188 2.3423 1112.0115 10.9123 1112.4997 85.2450 1112.6892 88.3674 1139.9827 0.3087 1140.3286 0.1800 1143.1880 9.8937 1188.1367 0.3713 1212.7084 0.0308 1213.4826 0.1599 1217.5307 0.9523 1217.9112 1.6689 1218.3245 1.8347 1289.5428 3.4112 1290.3330 3.8649 1330.7965 0.0022 1336.0717 1.4024 1336.4088 1.4119 1338.9697 1.0520 1370.4281 1.5333 1371.8090 1.4718 1444.7254 12.0491 1453.5248 4.1888 1454.2012 3.9632 1537.9606 99.7598 1538.1934 100.1369 1539.2480 9.1696 1624.3487 0.1266 1629.0866 5.7689 1629.1633 5.8731 1650.2552 7.1090 1650.3498 7.0718 1655.1678 3.5002 3031.7995 10.2780 3184.7691 7.3413 3185.1647 6.9122 3185.4627 13.6503 3206.7828 3.8789 3207.4474 3.9678 3207.9474 1.0579 3223.5154 3.9712 3223.5436 6.7028 3223.7153 6.0846 3225.0846 1.5652 3225.2059 1.7571 3225.5128 2.3326 > 0.16138 GHz 0.16078 GHz 0.08736 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$