NIST 08031215083D 1 1.00000 -1638.39113 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 53 52 0 0 0 0 0 0 0 0999 V2000 34.7679 17.0442 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1180 17.7725 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5599 17.9898 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3259 16.8266 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 38.6760 17.5553 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 39.8837 16.6092 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 41.2339 17.3376 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 42.4412 16.3910 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 43.7914 17.1193 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 51.4185 16.4768 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 50.0964 15.7164 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 52.8922 15.4114 0.1162 S 0 0 0 0 0 0 0 0 0 0 0 0 48.9012 16.6830 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 47.5525 15.9510 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 46.3480 16.9008 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 44.9980 16.1719 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 54.0836 16.2513 0.1076 O 0 0 0 0 0 0 0 0 0 0 0 0 52.6815 14.3841 1.1294 O 0 0 0 0 0 0 0 0 0 0 0 0 52.8138 14.4338 -1.7880 Cl 0 0 0 0 0 0 0 0 0 0 0 0 32.2156 17.2547 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7091 16.3810 -0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 34.7124 16.3869 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 36.1754 18.4361 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 36.1725 18.4293 -0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 33.6179 18.6518 0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 33.6149 18.6463 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 37.2683 16.1625 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 37.2718 16.1703 0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 38.7334 18.2202 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 38.7307 18.2108 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 39.8259 15.9435 -0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 39.8295 15.9545 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 41.2913 18.0046 0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 41.2890 17.9908 -0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 42.3834 15.7228 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 42.3869 15.7390 0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 43.8485 17.7895 0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 43.8474 17.7689 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 51.5664 17.0737 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 51.5329 17.1324 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 50.0541 15.0913 0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 50.0492 15.0428 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 48.9621 17.3168 -0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 48.9577 17.3624 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 47.4992 15.3100 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 47.4975 15.2749 -0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 46.4053 17.5448 -0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 46.4046 17.5752 0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 44.9407 15.5003 -0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 44.9435 15.5241 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 31.3744 17.9574 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 32.1125 16.6112 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 32.1156 16.6165 0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 3 20 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 16 1 0 10 11 1 0 10 12 1 0 11 13 1 0 12 17 2 0 12 18 2 0 12 19 1 0 13 14 1 0 14 15 1 0 15 16 1 0 1 21 1 0 1 22 1 0 2 23 1 0 2 24 1 0 3 25 1 0 3 26 1 0 4 27 1 0 4 28 1 0 5 29 1 0 5 30 1 0 6 31 1 0 6 32 1 0 7 33 1 0 7 34 1 0 8 35 1 0 8 36 1 0 9 37 1 0 9 38 1 0 10 39 1 0 10 40 1 0 11 41 1 0 11 42 1 0 13 43 1 0 13 44 1 0 14 45 1 0 14 46 1 0 15 47 1 0 15 48 1 0 16 49 1 0 16 50 1 0 20 51 1 0 20 52 1 0 20 53 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. > 2012-08-03 > 38775-38-1 > B3LYP/6-31G* > 5.0110 debye > -1638.39112668 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 11.2520 0.2666 16.7017 0.4270 26.8526 0.7175 29.7433 0.0062 42.3363 0.8704 48.6300 0.6756 55.4794 0.0330 72.9088 0.3278 80.2211 0.7856 83.7517 0.1842 102.5892 0.0843 110.3347 0.2922 111.5468 0.0252 130.7926 1.0075 136.2786 0.1560 138.4635 0.0243 159.6832 0.0133 161.8272 0.0066 176.5136 0.0175 177.3969 0.2327 180.3352 0.5397 215.6496 1.0574 236.1240 0.3360 248.7956 0.0023 249.8223 0.7451 277.1124 2.3628 309.2633 0.9858 322.4775 13.0124 340.8625 4.0176 374.9219 0.8684 419.6450 7.7451 442.6622 9.2291 479.1163 8.5215 493.6568 92.0251 510.3429 53.6852 520.9935 15.7980 532.0597 27.0370 736.2833 39.6581 738.4743 0.9516 738.6837 3.9441 739.7250 5.6419 742.6371 1.4836 748.4509 4.8319 759.4006 1.8947 777.8282 3.6045 806.6931 1.8197 838.6873 3.2118 878.4229 1.1699 904.9469 1.5140 921.0802 2.1976 964.2073 0.8526 985.2126 0.0590 990.3935 0.2124 1005.3805 1.3236 1006.6829 0.0920 1018.6629 0.1086 1034.2097 0.0568 1042.5528 0.8170 1045.2153 0.1352 1055.1541 0.0083 1066.3097 0.1198 1071.6674 0.0588 1071.7828 0.4577 1072.2047 0.0633 1074.7689 0.0311 1075.0150 0.1350 1081.9782 1.4646 1113.2783 18.5581 1120.3710 0.9716 1146.9233 142.4478 1152.5802 1.5749 1220.2273 0.2396 1228.4511 3.0307 1232.6637 0.4872 1248.7653 3.0587 1252.1366 0.7138 1269.5649 3.6440 1274.4130 0.6624 1291.7854 2.3568 1296.7956 0.6285 1315.1583 5.9734 1317.3342 0.9063 1334.1602 3.6651 1338.3901 7.1959 1338.7138 0.0980 1342.8769 0.9005 1347.7928 5.8555 1349.0002 1.8744 1354.2522 16.7389 1356.0473 0.4018 1358.8249 30.8153 1360.2277 0.1378 1361.1889 6.7299 1369.3420 76.7569 1384.8565 12.7968 1401.6414 4.0377 1414.4723 2.0069 1423.1613 1.3914 1426.4901 0.1114 1427.5863 0.3544 1429.5260 0.0560 1430.0538 0.1071 1441.1578 0.9727 1479.9661 3.7052 1513.0219 0.0052 1513.0839 0.0184 1514.7527 0.1821 1514.9457 0.0313 1516.9648 0.0446 1517.5362 0.0517 1518.7500 1.0394 1521.3545 0.0706 1525.3038 0.8129 1529.5036 5.7474 1529.7560 0.1288 1534.2585 1.0802 1538.3940 0.1809 1541.8594 1.9497 1544.4891 0.1202 1546.1720 7.5045 3009.3470 0.2045 3009.6996 0.0176 3011.2275 0.3220 3011.5394 0.2357 3013.3588 0.3625 3014.2952 0.3340 3015.4175 0.1118 3018.3805 2.4976 3020.9415 0.1541 3023.4041 1.6348 3026.7892 6.0003 3029.1765 150.5361 3030.3729 0.0057 3030.9358 0.0223 3031.8388 224.6068 3032.2597 0.0152 3034.5268 0.1103 3037.8637 0.0485 3041.1965 44.6877 3042.4168 0.2584 3047.2764 0.5725 3052.6110 0.0942 3059.0729 1.6892 3065.5029 1.8963 3067.7288 8.1119 3071.5161 10.6117 3076.5223 65.9720 3079.0320 9.4233 3080.2257 302.1336 3105.7277 70.3936 3110.5525 45.5586 3114.1612 17.7073 3148.7906 2.2239 > 1.66699 GHz 0.02980 GHz 0.02966 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$