NIST 06291412123D 1 1.00000 -1131.89359 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 49 49 0 0 0 0 0 0 0 0999 V2000 9.1128 6.0555 -1.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7017 4.5872 -2.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2448 4.3501 -1.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8180 2.9026 -1.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5045 2.7756 -1.4452 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5111 1.9860 -2.1878 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3997 -2.8146 5.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6360 -2.7789 3.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4202 -3.4158 2.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8775 1.5270 -1.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1709 1.1573 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8717 0.7196 -2.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4575 -0.0413 -0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1540 -0.4750 -2.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4395 -0.8802 -1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6959 -2.1959 -1.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6202 -3.3957 -1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8588 -4.7202 -1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2684 -3.3010 0.1887 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5218 -5.7537 -0.7351 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8353 -4.8331 -1.9231 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5906 -3.5140 1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3949 -3.7937 1.3618 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8635 -7.0263 -0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1582 6.2009 -2.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4965 6.7069 -2.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0063 6.4024 -0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3511 3.9522 -1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8470 4.2531 -3.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5596 4.9561 -2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0642 4.6633 -0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8140 -2.3552 5.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6257 -3.8454 5.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3519 -2.2736 5.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3914 -1.7403 3.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6797 -3.3042 3.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7065 -4.4415 2.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3554 -2.8696 2.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1793 1.8134 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4179 1.0186 -3.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8984 -0.3248 0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1427 -1.1012 -3.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8976 -2.1834 -0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2248 -2.3904 -2.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4311 -3.4183 -1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2447 -3.0491 0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -7.7436 -0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8971 -6.9966 -0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7082 -7.2878 -1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 2 0 5 10 1 0 7 8 1 0 8 9 1 0 9 22 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 18 20 1 0 18 21 2 0 19 22 1 0 20 24 1 0 22 23 2 0 10 11 1 0 11 13 2 0 13 15 1 0 15 14 2 0 14 12 1 0 10 12 2 0 1 25 1 0 1 26 1 0 1 27 1 0 2 28 1 0 2 29 1 0 3 30 1 0 3 31 1 0 7 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 11 39 1 0 12 40 1 0 13 41 1 0 14 42 1 0 16 43 1 0 16 44 1 0 17 45 1 0 19 46 1 0 24 47 1 0 24 48 1 0 24 49 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. > 2014-06-29 > U308818 > B3LYP/6-31G* > 3.6258 debye > -1131.89358513 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 7.5155 0.2592 16.9920 0.5985 20.7875 1.0508 28.2324 1.3874 36.3224 4.7980 38.4680 0.9673 44.1520 1.6872 55.0952 0.1685 65.0363 0.4907 67.6794 3.4756 80.0416 0.8545 90.9942 3.8561 106.8334 0.4278 119.5115 7.6164 137.8488 0.3564 143.9772 0.7193 166.2973 3.9451 179.7493 1.0481 190.1680 8.5894 209.6332 4.1096 241.2002 0.0469 248.6436 0.0029 272.5242 2.1107 300.9419 11.1318 310.6696 6.9952 319.8038 9.4501 352.0037 26.7598 360.1448 0.0333 372.9753 79.0435 374.0518 1.2799 381.9492 8.2487 414.1305 3.7799 426.3770 0.2314 463.8058 14.7392 496.3218 10.0746 541.0290 17.4717 559.7664 1.9658 572.7015 2.5873 610.9729 1.3425 649.8733 0.9104 661.4905 6.7933 712.0921 6.8791 726.7715 4.7470 733.1704 2.6667 755.0061 7.9480 756.9726 2.7470 784.9802 1.8072 815.5924 17.2533 833.6345 12.1883 840.9022 6.4551 856.7203 12.5883 879.6770 8.2354 893.7549 0.8922 897.8624 2.6592 905.3115 5.8117 916.5826 5.0281 935.5941 4.0040 950.2694 23.0911 958.5879 2.1342 961.9202 1.6251 966.9265 4.9835 1026.8315 9.8370 1040.0877 10.2404 1056.3471 10.3869 1057.8424 19.6415 1063.0231 35.2477 1101.1245 14.2238 1127.0439 3.8551 1129.8842 53.0825 1134.1378 2.1857 1138.8088 18.1296 1149.7581 3.3940 1173.4043 479.6102 1184.3655 1.0010 1201.5272 43.1164 1203.0334 155.7636 1220.3740 14.1551 1232.5956 31.4283 1238.2438 92.0532 1243.8007 291.3108 1263.6846 82.6003 1265.6310 0.2342 1276.7236 35.5758 1308.5995 186.4204 1324.1570 18.7418 1339.3709 11.0364 1342.0778 7.9417 1343.4064 51.4511 1356.0821 14.7976 1359.7845 4.3735 1374.8974 25.4856 1381.7815 56.0939 1416.2581 15.2973 1425.0249 53.1548 1442.3248 1.0769 1444.6143 1.2792 1462.7381 2.6408 1489.8680 12.5274 1491.0502 8.5829 1497.2111 4.2427 1513.1704 6.1757 1516.5819 10.1240 1519.7075 3.9830 1522.5988 0.9325 1523.8745 7.3555 1529.5929 6.4679 1529.6264 5.7543 1538.1969 5.0630 1538.6509 5.3128 1553.5011 225.3679 1558.1185 76.5891 1641.6949 2.1744 1667.4575 10.7900 1766.5867 143.2705 1827.9122 213.2485 1841.2466 170.0556 3029.7344 7.8002 3040.9106 22.6653 3042.1924 25.0800 3045.3621 11.8775 3046.4119 37.8959 3055.1280 10.7215 3063.6150 22.1969 3067.8173 18.8664 3071.3780 2.4289 3076.8524 36.6698 3090.0562 6.7849 3091.4018 0.0122 3093.2153 4.9088 3114.4589 38.8288 3114.5441 61.4628 3117.6040 51.0719 3118.3824 37.4221 3138.8015 4.5892 3154.1271 17.7518 3177.9767 14.9821 3181.2604 17.2461 3191.2255 12.2023 3215.2822 6.7681 3239.3783 4.6037 3642.0541 19.8472 > 0.36549 GHz 0.08735 GHz 0.07626 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$