NIST 07021513073D 1 1.00000 -856.87123 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 54 53 0 0 0 0 0 0 0 0999 V2000 -4.9127 -9.8853 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6172 -9.1184 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7838 -7.5958 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4913 -6.8192 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6579 -5.2968 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3641 -4.5205 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5299 -2.9991 0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2254 -2.2252 0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3997 -0.7321 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2103 0.0813 -0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0330 1.5740 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 2.3519 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1681 3.8719 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4670 4.6534 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2916 6.1739 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5953 6.9493 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4051 8.4637 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6867 9.2421 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 8.7741 0.3737 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4729 10.5815 0.0773 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7608 -10.9687 -0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6994 -9.6144 0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2908 -9.6635 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8393 -9.4376 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2453 -9.3859 1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5629 -7.2764 0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1568 -7.3285 -1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7122 -7.1418 -0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1202 -7.0844 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4354 -4.9731 0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0308 -5.0326 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5855 -4.8486 -0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 -4.7793 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3033 -2.6676 1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8994 -2.7337 -0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5446 -2.5395 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1451 -2.5094 1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1016 -0.3017 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9119 -0.3491 -1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3531 1.8531 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7268 1.8900 0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7259 2.0942 0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1026 2.0176 -0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7711 4.1210 -1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 4.2045 0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8678 4.4010 0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2261 4.3261 -0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8827 6.4257 -1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5376 6.5022 0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0112 6.7043 1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3504 6.6327 -0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9949 8.7488 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6745 8.8248 0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3430 11.0002 0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 8 1 0 0 0 0 9 10 2 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 54 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. > 2015-07-02 > 2027-47-6 > B3LYP/6-31G* > 1.3662 debye > -856.871226748 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 7.5666 0.0248 12.8506 0.0655 20.7365 0.8314 24.8759 0.0352 37.5448 0.0539 39.1705 0.0300 44.2059 0.0535 58.5812 0.0241 70.3949 0.1078 76.2628 0.0440 92.0003 0.0115 98.6968 0.0440 102.7479 0.0670 111.6799 0.0992 131.5960 1.0457 145.4642 0.0060 151.6895 0.0289 153.3511 0.1318 159.4273 0.0436 176.8797 1.0443 192.7536 0.1257 231.1626 0.5756 248.7020 0.0081 251.6019 0.2726 300.4850 0.6688 306.5602 0.3106 333.2623 1.8120 386.9264 0.9822 416.7038 4.7302 446.7530 0.9432 472.8685 0.1642 507.6684 16.8407 522.9805 19.5003 531.3768 1.6013 558.9515 1.7159 635.2589 31.2556 677.4384 93.3496 737.3940 9.3340 738.3074 5.1230 741.5964 0.0548 743.7418 1.0016 757.7527 0.3601 770.1857 5.9619 790.9940 1.2931 814.4556 1.0964 843.5354 1.5112 877.5647 1.0116 883.7634 5.1396 904.3088 1.5841 917.9081 2.8214 951.2603 0.4375 988.1897 0.2735 997.4477 0.7262 1002.0209 0.3275 1012.3395 3.7815 1013.7480 11.6484 1020.1219 12.8559 1026.7657 0.8114 1046.8870 1.4249 1050.7963 5.7508 1053.7793 2.0789 1065.6813 2.6883 1069.9135 0.8910 1071.4089 0.5956 1072.8054 2.2086 1076.8690 1.1493 1089.6243 16.6984 1110.0446 26.0593 1121.1824 0.2855 1147.3982 3.7889 1150.9596 3.0881 1165.5858 253.7622 1199.2392 1.2486 1229.2494 0.1096 1243.2755 0.6063 1245.8977 9.7328 1251.3574 1.2780 1268.4801 0.9023 1283.6203 17.3345 1289.8776 2.9080 1295.9076 0.2709 1307.4177 0.0591 1318.8814 1.1608 1325.5103 0.1634 1332.2115 0.1123 1335.9148 2.1367 1338.8193 1.5962 1340.8144 0.3460 1346.3297 0.1130 1349.0700 1.3905 1350.1273 0.4426 1351.0413 0.7823 1353.3268 1.7224 1355.9022 0.5132 1369.6752 7.6524 1385.2863 12.6876 1399.3133 6.5521 1411.2695 6.9656 1418.0208 4.9537 1423.9806 0.4261 1426.6783 2.1015 1426.7620 1.5409 1439.9657 43.7223 1440.4316 1.0383 1490.6881 13.3349 1508.1063 2.2899 1508.9400 0.1665 1513.2180 0.0324 1513.5153 0.2953 1514.8348 0.2291 1515.0238 0.0436 1517.2835 0.3520 1521.6056 2.4126 1523.5103 0.4968 1529.4768 5.7727 1531.9232 0.7646 1532.8462 0.3015 1539.4656 0.3152 1542.1281 4.3417 1544.5565 4.2925 1753.1886 0.0038 1847.4176 240.7016 3005.8235 27.1521 3007.1860 7.6793 3010.0169 5.5582 3010.8644 0.6615 3011.3777 0.9190 3013.6307 11.1234 3013.9493 0.4419 3019.2564 3.6108 3020.0292 7.8599 3025.8771 3.4275 3027.9058 74.9560 3029.1955 182.9460 3031.1032 1.7390 3033.9742 5.4621 3034.5449 6.8626 3039.8211 5.1240 3041.1575 44.2010 3043.0500 5.9798 3043.5929 4.5223 3051.6495 18.0269 3052.1290 1.8124 3055.6551 42.6351 3059.6714 2.1003 3063.1739 8.2471 3070.5847 20.0433 3071.4217 2.0408 3078.9931 101.4948 3079.3187 159.8203 3098.5767 66.7993 3105.8161 70.5354 3110.3534 46.1823 3121.0221 0.0389 3126.5862 68.8733 3685.0435 42.5249 > 3.02840 GHz 0.03501 GHz 0.03479 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$