NIST 07301504373D 1 1.00000 -2196.89851 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 69 69 0 0 0 0 0 0 0 0999 V2000 2.1715 -2.9632 -1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7302 -1.5712 -1.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6627 -2.9561 -1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1039 -1.6318 -1.5272 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0932 -0.5558 -1.6437 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0790 -4.3553 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6688 1.6119 -2.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8925 0.3664 -2.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5296 1.7641 -1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0157 -0.6987 -2.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3187 0.1356 -3.7028 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1877 -4.3582 -0.6893 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 -5.3374 -1.5619 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6251 0.7259 -1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2267 3.3200 -0.5796 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8872 -0.5013 -1.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6814 -16.4531 -10.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8303 -15.1791 -10.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1265 -14.9031 -8.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2734 -13.6281 -8.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5727 -13.3530 -7.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7214 -12.0766 -7.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0233 -11.8026 -6.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8913 -5.6252 -0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5688 -5.8646 -2.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4043 -7.1522 -2.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0972 -7.4190 -3.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9384 -8.7019 -3.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6327 -8.9722 -4.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4784 -10.2522 -4.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1744 -10.5247 -6.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4176 -3.5546 -2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 -3.4516 -0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4015 -2.4932 -0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1637 -2.3479 -1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3574 2.4337 -2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1961 -1.6657 -2.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7462 0.8749 -0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1709 -16.6218 -11.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0690 -17.3359 -9.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4655 -16.3953 -9.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4642 -14.3191 -10.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0776 -15.2524 -10.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4921 -15.7640 -8.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8806 -14.8322 -7.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9083 -12.7681 -9.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5188 -13.6998 -9.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9370 -14.2124 -7.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3277 -13.2832 -6.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3570 -11.2171 -7.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9654 -12.1461 -8.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3864 -12.6614 -5.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7797 -11.7356 -5.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1844 -6.4255 -0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6258 -5.5425 0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2071 -5.0025 -2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7985 -5.9191 -2.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7591 -8.0067 -1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1634 -7.0983 -1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7383 -6.5620 -3.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3380 -7.4765 -4.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2967 -9.5580 -3.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6963 -8.6429 -2.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2715 -8.1143 -5.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8748 -9.0347 -5.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8396 -11.1100 -4.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2357 -10.1888 -3.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8112 -9.6658 -6.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4172 -10.5911 -6.8918 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 2 5 2 0 3 6 1 0 4 16 1 0 6 12 1 0 6 13 2 0 8 11 1 0 9 15 1 0 12 24 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 31 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 7 8 1 0 8 10 2 0 10 16 1 0 16 14 2 0 14 9 1 0 7 9 2 0 1 32 1 0 1 33 1 0 3 34 1 0 3 35 1 0 7 36 1 0 10 37 1 0 14 38 1 0 17 39 1 0 17 40 1 0 17 41 1 0 18 42 1 0 18 43 1 0 19 44 1 0 19 45 1 0 20 46 1 0 20 47 1 0 21 48 1 0 21 49 1 0 22 50 1 0 22 51 1 0 23 52 1 0 23 53 1 0 24 54 1 0 24 55 1 0 25 56 1 0 25 57 1 0 26 58 1 0 26 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 28 63 1 0 29 64 1 0 29 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 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. > 2015-07-30 > U349732 > B3LYP/6-31G* > 3.1610 debye > -2196.89851364 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 4.5741 0.0451 5.2991 0.0752 15.8522 0.0774 17.5633 0.1072 21.0548 0.6082 27.3339 0.1167 29.1960 0.7743 33.9192 1.1469 40.2241 0.1946 50.9481 0.2262 58.1150 0.0376 62.9407 0.1917 73.1491 0.1386 78.0453 0.1541 80.4427 2.3388 92.3814 0.2622 102.0331 0.0027 106.4581 0.4839 118.4287 2.1489 128.2856 1.2943 132.1020 0.4324 139.4040 0.3002 154.9924 0.1634 158.0153 0.4049 163.4368 0.0307 169.0323 1.1784 175.6927 0.1155 180.5269 0.3684 181.8429 1.4062 209.4738 0.0983 211.6315 0.2209 236.8950 0.7974 248.1560 0.9673 253.4993 0.0067 262.9513 0.9250 270.2586 1.6636 291.8251 11.8549 323.2106 1.3209 341.9251 20.0414 371.1388 12.3775 396.4633 0.9438 405.3427 1.6521 431.6005 6.7670 441.2689 1.2901 463.5085 0.6198 472.1535 3.1368 502.8539 0.4102 515.9588 0.2146 537.6290 0.1015 545.5944 1.4553 549.0865 0.5156 577.7840 8.4522 587.3080 5.7215 610.0664 5.2210 669.0997 7.3545 690.4574 15.5868 738.6038 1.9376 738.8683 3.8006 740.3698 3.6249 744.9192 1.7023 746.6066 7.1188 755.2273 0.3628 771.3685 0.3289 795.0118 0.5920 807.1579 68.8797 814.0456 21.2589 828.2861 2.1948 856.4762 37.8044 865.2481 11.6379 872.5686 1.9314 877.1024 5.4226 895.6881 25.6584 905.5617 1.5123 913.0268 10.9718 928.3353 6.3171 961.9662 1.6194 973.8836 66.0364 983.1031 18.5599 992.0990 0.9265 998.2424 40.2666 1006.7242 0.6504 1016.2998 0.4399 1019.6268 29.0102 1027.3546 10.0000 1041.1633 9.2535 1045.0671 0.0307 1050.3877 12.3871 1055.2095 19.0070 1063.7027 0.5854 1071.9615 0.2053 1072.7422 0.3233 1073.9916 0.1556 1074.8802 0.1441 1075.4925 0.4699 1083.3382 1.3675 1099.6264 0.4584 1122.5389 13.4984 1126.3279 60.8147 1133.1221 28.7163 1152.7022 96.3129 1155.2200 763.5593 1186.6032 31.1546 1212.7368 15.5271 1222.4104 44.0113 1228.5576 110.2527 1232.5458 2.5783 1244.7459 15.7387 1254.1642 151.5634 1258.0099 0.2707 1267.7903 1.3373 1279.5871 1.5777 1284.1302 0.6591 1291.2564 0.2585 1304.0880 117.4899 1310.2066 3.3366 1313.6684 5.1068 1331.8359 0.3684 1336.1646 7.5069 1338.0753 0.2101 1342.4032 1.1226 1346.0694 6.3013 1347.6240 34.3870 1348.9836 5.4049 1352.9791 223.7814 1354.1809 42.1808 1357.1302 43.7422 1359.3934 2.4857 1361.3121 6.1346 1363.2365 72.8267 1385.5060 5.3142 1404.9514 5.5888 1418.9242 0.6318 1425.7296 0.4035 1426.6553 1.2735 1428.2313 0.0801 1429.5710 0.1734 1429.9827 0.0403 1443.1733 1.0022 1447.4533 2.4382 1469.1183 64.5052 1475.0262 78.2888 1487.0786 9.7640 1494.3770 26.8738 1512.7310 0.2640 1512.8903 0.0265 1514.2669 2.5867 1514.9724 0.0871 1516.2256 3.0735 1517.3212 0.5351 1518.8097 4.6547 1519.8466 0.0545 1523.6425 0.4731 1528.2826 0.3319 1531.0086 5.6190 1533.1575 0.8868 1537.6821 0.1137 1541.4860 1.4489 1544.2989 0.0270 1545.9875 7.0633 1626.2428 122.4263 1638.1390 139.3841 1815.2493 189.1696 1844.6017 148.0292 3010.0562 0.1647 3010.1919 0.0727 3011.5065 0.2127 3012.2248 0.0257 3013.8428 0.7401 3014.3788 0.1979 3016.4782 2.6246 3017.4546 0.2461 3021.3411 3.0378 3025.3387 0.0373 3028.4461 0.2835 3030.0955 338.1180 3031.1061 1.1878 3031.6460 2.7907 3033.0177 2.7520 3035.4666 0.9692 3038.8442 0.3124 3041.6049 44.3967 3042.9140 0.8880 3047.7800 13.6475 3050.0292 14.3020 3056.0793 2.6810 3063.0624 0.2392 3069.5815 14.2644 3072.1245 0.3935 3075.2048 5.5340 3078.8217 21.2393 3079.2675 311.4840 3087.4701 32.0747 3095.1991 50.9174 3103.0055 1.8545 3106.3010 69.9190 3110.5902 45.5986 3120.9787 6.2748 3144.1999 23.6432 3245.6921 0.4593 3248.5147 0.7902 3280.5532 2.4164 > 0.29008 GHz 0.01323 GHz 0.01289 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$