NIST 08011214473D 1 1.00000 -905.65276 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 27 0 0 0 0 0 0 0 0999 V2000 6.6795 1.5903 -1.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3288 1.9272 -1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3892 1.0196 -0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8745 -0.2321 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2204 -0.5590 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1483 0.3529 -0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0254 1.2516 -0.7041 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2891 2.5323 -0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 2.1983 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8592 3.5824 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2599 3.0707 -2.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7438 1.7350 2.3094 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3758 2.3130 -1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0144 2.8964 -1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1712 -0.9509 0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5525 -1.5316 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1986 0.0902 -1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 0.5460 -0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2151 3.0916 -0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4145 1.4369 -1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8078 1.8259 0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2749 4.5082 0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9005 3.8300 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8172 3.2100 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8415 2.3167 -2.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6357 3.9700 -2.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2528 3.3361 -2.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4502 1.2642 1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 3 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 1 6 2 0 6 5 1 0 5 4 2 0 4 3 1 0 3 2 2 0 1 2 1 0 1 13 1 0 2 14 1 0 4 15 1 0 5 16 1 0 6 17 1 0 7 18 1 0 9 19 1 0 9 20 1 0 9 21 1 0 10 22 1 0 10 23 1 0 10 24 1 0 11 25 1 0 11 26 1 0 11 27 1 0 12 28 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. > 2012-08-01 > 15408-59-0 > B3LYP/6-31G* > 3.5568 debye > -905.652761906 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 13.6950 1.2495 23.1054 0.2246 44.2310 0.9522 77.6379 0.1785 102.6893 4.8130 148.2252 0.2066 179.5789 1.4062 225.4233 1.3605 231.4699 0.0448 282.1600 0.1931 292.8735 3.5224 304.3821 20.6218 313.8212 0.0881 354.3053 0.2810 374.1655 17.5306 387.2726 57.4948 408.9549 43.4971 423.5954 0.2865 456.9030 3.5236 503.4848 3.2000 527.7505 3.9157 628.7748 1.1019 635.9342 0.9134 707.0294 4.5507 760.5491 13.7319 771.6298 77.1422 826.9141 0.2738 840.7137 3.3227 876.1660 2.2385 924.3048 0.0361 933.3318 2.5079 955.1404 0.0606 973.3122 1.0734 976.6166 2.8043 982.0325 3.8035 1006.4557 9.0780 1057.0750 5.2116 1062.4136 6.0662 1065.0520 0.2529 1122.8537 3.1710 1191.8445 1.7958 1220.8400 22.7877 1242.1312 16.3436 1256.7176 16.1594 1262.7366 93.8917 1314.0109 69.9832 1367.0598 52.6218 1381.3927 55.3098 1425.2657 7.1172 1429.6539 9.7163 1456.8999 26.1937 1483.1316 7.8286 1506.9505 0.9369 1516.7206 0.1316 1518.3129 1.4800 1531.1028 9.4440 1533.7459 5.2531 1544.0731 28.5503 1551.2440 56.8554 1569.1125 99.8685 1635.3870 7.4973 1663.7782 199.8026 2702.5584 667.6033 3044.7341 19.8939 3056.4505 22.2914 3063.4752 16.7089 3109.8494 19.3985 3120.2227 28.7572 3125.2751 12.1429 3135.4702 47.7249 3146.1609 2.1637 3147.9953 50.0887 3167.7731 15.2905 3185.6279 1.0507 3194.2356 23.9945 3211.2222 17.2401 3248.7242 12.5789 3590.6134 14.4930 > 1.15475 GHz 0.38509 GHz 0.34582 GHz > Gaussian 09, Revision C.01 > Daniel Du $$$$