NIST 07031511313D 1 1.00000 -782.81933 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 55 54 0 0 0 0 0 0 0 0999 V2000 0.6191 1.3190 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6149 1.6872 -0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9609 1.0369 -0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1294 1.9666 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5066 1.3391 -0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6771 2.2565 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0528 1.6241 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2273 2.5375 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6005 1.8983 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7786 2.8070 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1492 2.1603 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3305 3.0640 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6984 2.4100 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8817 3.3099 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2442 2.6451 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4177 3.5387 0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6209 2.8199 0.1866 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5648 0.1381 1.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5669 -0.8418 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2868 1.9286 0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4592 2.5800 -1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0318 0.1088 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 0.7490 -1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0473 2.9050 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0342 2.2429 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5911 1.0600 -1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5853 0.3993 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5919 2.5369 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6008 3.1953 -0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1365 1.3421 -1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1278 0.6855 0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1428 2.8219 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1557 3.4749 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6844 1.6135 -1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6701 0.9607 0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6931 3.0949 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7130 3.7430 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2351 1.8730 -1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2125 1.2235 0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2427 3.3544 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2713 3.9991 -0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7879 2.1210 -1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7564 1.4743 0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7897 3.6008 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8258 4.2442 -0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3525 2.3621 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3145 1.7161 0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3431 3.8201 1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3808 4.4725 -0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3655 3.3909 0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5207 -0.3967 1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4025 0.5023 2.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6167 -1.6671 1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5412 -0.3381 0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4151 -1.2678 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 2 3 1 0 10 11 1 0 5 6 1 0 11 12 1 0 1 2 2 0 12 13 1 0 6 7 1 0 13 14 1 0 3 4 1 0 14 15 1 0 7 8 1 0 15 16 1 0 16 17 1 0 8 9 1 0 1 18 1 0 4 5 1 0 18 19 1 0 1 20 1 0 2 21 1 0 3 22 1 0 3 23 1 0 4 24 1 0 4 25 1 0 5 26 1 0 5 27 1 0 6 28 1 0 6 29 1 0 7 30 1 0 7 31 1 0 8 32 1 0 8 33 1 0 9 34 1 0 9 35 1 0 10 36 1 0 10 37 1 0 11 38 1 0 11 39 1 0 12 40 1 0 12 41 1 0 13 42 1 0 13 43 1 0 14 44 1 0 14 45 1 0 15 46 1 0 15 47 1 0 16 48 1 0 16 49 1 0 17 50 1 0 18 51 1 0 18 52 1 0 19 53 1 0 19 54 1 0 19 55 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. > 2015-07-03 > R571805 > B3LYP/6-31G* > 1.4079 debye > -782.819329184 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 8.0978 0.0035 17.3315 0.1868 20.5000 0.3724 28.0952 0.7704 40.5447 0.3212 43.1434 0.5842 55.8771 0.1209 57.4178 1.3205 69.3492 0.6090 87.7427 1.5707 97.3198 0.5689 101.8127 0.4446 118.9279 1.2590 128.6815 0.1471 134.1037 0.9313 147.3244 0.5367 154.3100 0.2918 158.0813 0.7289 168.9590 0.0558 173.1932 0.4706 202.2531 1.0236 224.0470 0.0118 251.8270 0.0246 267.4318 1.0418 281.6514 120.5254 311.3258 0.0317 325.8239 2.2579 383.1677 0.1281 395.3478 2.1786 447.1139 2.2725 476.2304 5.3496 501.4648 0.2796 525.5648 4.3479 531.0923 0.5864 576.9668 8.2312 737.6637 1.6923 737.9672 4.0132 739.8575 2.7684 745.9803 0.1636 758.4127 0.7594 760.8006 25.9064 778.3443 0.1344 799.1006 1.7526 811.7931 1.2970 846.3133 0.7359 874.1803 2.0938 889.2770 0.5348 935.1053 1.3812 971.9151 1.9806 982.1852 1.1187 987.1830 0.5341 997.4516 2.3242 1004.5540 6.3721 1013.0293 2.7992 1021.8745 0.0985 1031.1359 1.0699 1034.9749 1.5178 1039.9206 18.9159 1046.3086 1.2135 1058.9056 0.2427 1065.9169 0.2900 1069.2016 1.8999 1071.0412 13.4265 1073.6659 14.5927 1074.7097 0.2886 1077.6975 37.4193 1094.7911 18.1274 1102.9811 2.8033 1109.2623 0.5700 1130.6209 0.3355 1193.2511 0.4521 1204.7136 1.5413 1219.5152 13.9358 1230.1633 0.3063 1238.6841 6.4810 1251.7543 0.0280 1262.6637 11.5434 1274.6555 0.3013 1286.1458 11.1660 1294.1328 0.2354 1299.9717 0.5021 1308.5351 12.4908 1315.5265 3.1060 1320.5881 1.3138 1329.8437 1.0792 1331.9416 5.5183 1334.2344 0.0464 1338.1400 0.0963 1340.5447 0.0673 1346.9775 0.1582 1348.2790 0.2118 1352.7466 10.4888 1353.5050 0.0836 1354.1217 0.1187 1360.8532 4.9403 1379.3742 1.2688 1397.3714 1.3425 1412.2496 0.2854 1421.4283 0.2465 1424.0355 0.0743 1426.2040 0.0387 1427.4407 0.1076 1434.5534 0.9846 1456.8930 8.5396 1481.1588 12.1858 1508.0512 0.2260 1512.1633 0.0145 1512.4391 0.0230 1514.3667 0.0273 1514.9095 0.0774 1517.0421 0.2101 1517.4727 0.2756 1519.7411 0.1627 1523.3555 0.2573 1527.9408 1.1052 1528.3063 4.7147 1533.1872 0.1256 1537.4180 1.8377 1539.0733 3.4971 1542.5656 0.0851 1545.3093 5.8041 1559.3972 3.3650 1743.3855 0.6465 2974.2072 54.3340 2998.2476 59.8866 3008.5463 5.7307 3009.2731 0.4197 3009.8287 5.7283 3011.0731 1.1513 3011.6107 3.4871 3013.3128 9.7446 3014.4246 1.5014 3014.9281 0.7294 3019.0165 4.2661 3020.6567 25.4191 3023.3611 1.4955 3026.9582 9.4434 3029.1288 295.8290 3030.4388 0.0376 3030.9870 5.4417 3032.4756 4.7800 3034.8688 4.2789 3038.4725 2.1507 3043.9631 59.0150 3044.5363 1.4469 3045.4381 40.8809 3052.3867 1.9544 3059.9391 2.2752 3066.5640 7.7024 3072.4619 1.2806 3077.3863 183.9654 3081.5522 85.0617 3088.6859 124.7859 3093.0379 32.9500 3112.3395 46.1133 3118.5375 11.1674 3121.3304 45.9969 3143.8484 65.5496 3752.1088 9.6002 > 2.35341 GHz 0.04001 GHz 0.03978 GHz > Gaussian 09, Revision D.01 > Sarah Wollman $$$$