NIST 07021513173D 1 1.00000 -2116.11075 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 37 45 0 0 0 0 0 0 0 0999 V2000 0.8686 -1.0259 -3.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0467 0.1384 -3.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5166 -1.4906 -1.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5107 0.9537 -2.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6876 -0.1831 -0.7789 Co 0 0 0 0 0 0 0 0 0 0 0 0 0.3221 1.4580 -1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 -1.0203 -0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2346 0.0420 -0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 1.2919 -1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3417 -0.2835 1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0330 0.7535 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7647 0.1666 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5336 -1.2313 -0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6167 -1.5010 0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4057 -0.2763 2.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4595 1.6982 3.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3880 0.7636 3.2633 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3735 -1.1890 2.5777 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9222 -0.7279 -3.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7644 -1.8631 -3.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9387 -0.2707 -4.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4468 0.7781 -4.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0572 -2.4764 -1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4388 1.4977 -2.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0469 2.3360 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1276 -1.6621 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2023 -0.3656 -0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3677 0.3196 0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 2.1839 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2280 1.2346 -2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0103 1.8108 0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3853 0.7089 -1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9543 -1.9556 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2086 -2.4655 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4390 2.0283 4.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3061 2.5686 2.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4292 1.2422 3.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 1 1 0 1 19 1 0 1 20 1 0 2 4 1 0 2 21 1 0 2 22 1 0 5 3 1 0 3 7 1 0 3 23 1 0 4 5 1 0 6 4 1 0 4 24 1 0 5 6 1 0 7 5 1 0 5 10 1 0 5 11 1 0 12 5 1 0 13 5 1 0 14 5 1 0 9 6 1 0 6 25 1 0 7 8 1 0 7 26 1 0 8 9 1 0 8 27 1 0 8 28 1 0 9 29 1 0 9 30 1 0 10 11 1 0 14 10 1 0 10 15 1 0 11 12 1 0 11 31 1 0 13 12 1 0 12 32 1 0 13 14 1 0 13 33 1 0 14 34 1 0 15 17 1 0 15 18 2 0 16 17 1 0 16 35 1 0 16 36 1 0 16 37 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. > 2015-07-02 > 92468-04-7 > B3LYP/6-31G* > 4.1101 debye > -2116.11074899 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 23.3298 1.3833 32.9806 2.5763 72.7833 4.3753 112.1313 1.1750 142.8705 0.4060 156.0655 0.1671 175.2107 0.0645 191.8071 1.6475 208.1206 2.2155 218.4611 0.0030 246.0075 0.0810 252.4421 0.5980 294.4024 1.0222 306.8989 3.2505 342.8469 0.0163 371.8993 6.3039 383.0767 14.6742 393.7888 0.8255 409.5338 7.2524 439.4962 11.7884 463.5915 10.9066 492.5382 8.1800 507.0484 1.7550 540.5187 1.9204 581.6591 0.5295 597.4320 1.9706 607.7220 0.3414 664.5293 12.4052 705.8044 1.0789 709.1607 0.0431 754.9910 21.6938 799.3980 1.8872 814.8793 13.9082 822.9695 8.8739 835.7830 4.7733 856.1548 5.2652 860.5525 8.0800 865.6148 0.4411 890.5021 4.9477 898.5286 22.7382 904.3540 4.0565 910.3240 39.3760 913.2766 7.6750 930.6247 5.9461 991.3994 0.4647 1009.0406 6.5331 1021.5009 5.0724 1024.1621 6.1081 1032.2412 18.2215 1037.4526 6.0002 1065.3277 13.7473 1090.2125 27.1153 1098.0792 23.9663 1107.5134 0.1720 1114.5910 9.2751 1148.3538 182.4620 1180.9044 1.2140 1189.2626 12.4989 1215.1934 5.4443 1226.8199 0.6711 1231.3831 28.8669 1252.2254 4.4650 1259.5618 7.5425 1269.9157 1.6046 1283.8242 27.2665 1316.6415 394.0233 1343.2276 1.3371 1350.2654 2.7127 1375.7266 6.2045 1377.7194 3.5134 1381.1299 10.2839 1413.6276 1.8837 1425.3932 4.6048 1427.7224 59.0287 1452.8883 4.3343 1499.2786 0.4039 1502.5892 6.1970 1513.5485 10.8967 1515.3510 70.6086 1521.5282 2.7755 1521.9177 5.1107 1530.4597 0.7703 1537.4525 3.5083 1540.2860 20.0201 1554.9759 1.6698 1782.3397 246.4037 3002.1433 69.9446 3008.1417 55.6439 3052.7747 34.5361 3054.4128 28.1923 3058.6031 14.1756 3060.8668 73.1592 3071.0221 2.0585 3090.0229 56.7346 3097.6108 9.1797 3124.6310 15.7819 3127.7188 29.8175 3143.7492 29.1267 3145.9584 25.9923 3153.3594 27.9545 3168.1147 8.1583 3248.7246 1.9883 3262.1816 2.0224 3274.4402 1.4589 3280.6043 3.1191 > 0.70664 GHz 0.35076 GHz 0.31520 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$