NIST 07081503593D 1 1.00000 -1218.52590 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 67 67 0 0 0 0 0 0 0 0999 V2000 -6.0278 1.9207 1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2717 1.8044 1.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9221 2.4956 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4380 2.2643 1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0871 2.9279 -0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6264 2.5364 -0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3223 2.8285 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7896 2.1084 1.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4756 0.7688 1.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8455 0.6079 2.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5252 -0.7234 1.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4910 2.9704 -0.1942 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5912 2.1643 -2.0224 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4285 -3.1892 -2.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1436 -3.2128 -1.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0835 -2.2194 -1.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2187 2.7672 -0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3646 1.7186 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4601 3.6981 1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 1.6492 -0.7184 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7169 1.0398 0.7981 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7929 -2.2359 -1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7338 -1.2423 -1.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7634 0.6684 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0420 0.7148 -0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0904 -0.2876 -0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3851 -0.2648 -1.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4416 -1.2604 -0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1387 1.5412 1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3381 1.3477 2.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0108 3.3377 -1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2153 3.1872 -0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6780 2.1865 2.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4472 2.9329 1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5859 0.6869 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8174 -0.0580 1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7283 0.6951 3.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4974 1.4397 1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5002 -0.8100 2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6876 -0.8238 0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9119 -1.5739 2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1643 -3.9090 -1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2250 -3.4388 -3.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8947 -2.1963 -2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3846 -2.9933 -0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7203 -4.2273 -1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8435 -2.4390 -3.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5077 -1.2041 -1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4161 2.4341 -1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6487 3.7038 -0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0141 3.0940 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8605 4.6100 0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4672 3.9912 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0333 -2.0163 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3694 -3.2514 -1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4948 -1.4609 -2.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1566 -0.2266 -1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9442 0.9073 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2865 -0.3166 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7977 0.5082 -2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4512 1.7331 -0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3255 -0.0759 0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 -1.3022 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1489 -0.4795 -2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8068 0.7510 -1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6797 -1.0431 0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0175 -2.2754 -0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 29 1 0 0 0 0 2 4 2 0 0 0 0 2 30 1 0 0 0 0 3 6 1 0 0 0 0 4 8 1 0 0 0 0 4 7 1 0 0 0 0 5 3 1 0 0 0 0 5 31 1 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 5 2 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 22 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 24 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 28 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 27 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 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. > 2015-07-08 > U321139 > B3LYP/6-31G* > 2.8344 debye > -1218.52589623 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 7.7042 0.0381 8.3703 0.5309 18.2958 0.1034 25.0608 0.3071 27.6625 0.3116 29.2833 0.3565 39.7476 0.2294 45.9537 0.8726 53.2968 0.6528 63.0167 1.7310 66.8171 0.0065 75.0802 0.2342 77.1926 0.3366 85.9686 0.0493 99.9733 1.1270 115.6514 0.1320 118.9731 0.3701 124.9074 1.1276 129.6197 0.2257 134.0105 0.3350 155.5657 2.4490 159.6747 0.3882 171.4136 0.1277 178.8518 5.6461 190.6926 3.1638 211.8913 0.6604 214.0887 0.3233 224.5238 1.7424 248.1322 0.0637 249.6770 0.0025 256.8289 3.3455 289.9014 9.3544 312.9048 3.4802 318.4914 0.8845 332.7032 1.7156 359.7979 4.2760 376.1579 7.4467 399.1041 9.6604 406.2789 1.4786 421.0673 0.4506 425.1257 8.1258 451.1809 0.4656 497.5986 6.6752 504.3128 1.8456 533.2387 9.4454 576.6139 7.1162 597.1121 11.1717 629.0394 7.6563 651.0384 0.4411 703.6517 5.4147 719.0377 11.8085 738.8017 5.2951 740.7487 0.3640 742.6941 1.8418 750.3737 1.7241 750.8978 8.1728 772.2705 0.0037 778.0121 21.6615 801.9883 0.6379 812.3638 0.1617 834.6537 2.3169 860.1250 19.7499 863.4212 1.8739 867.9382 0.3530 905.2366 1.7642 919.1202 1.3149 927.4543 5.4956 934.9791 0.0767 945.5887 0.1887 951.2257 4.1293 973.3470 0.8988 980.6544 1.5904 987.7097 19.1571 1002.1012 7.1717 1003.1924 6.6060 1016.2641 2.8747 1018.0985 19.3409 1031.9915 11.2555 1040.5080 1.5878 1046.3376 22.8051 1059.9531 0.0462 1064.4584 13.5204 1068.3452 3.9555 1069.8235 2.1683 1074.3573 0.7036 1076.7994 1.4905 1094.3481 198.4115 1104.5233 21.0229 1113.2162 4.9336 1131.1388 14.7020 1153.4221 4.4202 1154.5575 3.3991 1161.6531 3.5868 1204.0304 41.5370 1205.4378 7.9036 1217.1577 25.9110 1229.0211 0.7752 1235.2074 37.2924 1238.1239 712.0668 1246.2921 0.2794 1248.1167 0.1812 1258.4807 25.7884 1260.5148 0.3433 1285.4735 5.2251 1293.5044 0.1662 1297.5090 2.5537 1318.2666 4.6820 1320.6221 31.5934 1321.1884 90.1041 1324.7098 2.4806 1334.8242 0.0320 1342.3765 0.6225 1343.6201 0.1238 1346.5914 1.6853 1348.3571 0.2973 1356.4419 0.0008 1358.9714 0.0590 1362.9772 0.2886 1367.0962 0.5445 1377.7239 1.7825 1391.3410 83.0406 1399.5966 35.9242 1415.7938 1.1471 1419.7613 3.3080 1426.6047 0.1486 1428.7112 0.2868 1435.5056 193.7577 1440.6795 1.9246 1442.5423 1.0142 1444.4901 0.7903 1456.6733 18.3653 1479.9254 24.3134 1492.5414 60.1312 1513.7521 0.0324 1513.9883 0.0124 1514.1084 0.8799 1516.8124 14.4189 1517.1315 0.3361 1518.4219 0.1228 1518.4664 0.3654 1522.5772 0.3222 1527.7688 0.0688 1529.6770 5.6585 1530.1927 5.7525 1530.9184 1.4546 1533.7984 0.9545 1539.7001 0.4063 1541.9920 3.0962 1544.4501 2.0772 1547.7370 6.6215 1554.1411 21.2381 1562.3092 20.7922 1621.2721 2.7739 1669.3260 30.3972 1733.2398 246.6454 1826.0333 190.0662 3011.0005 0.5440 3012.0456 0.0807 3014.5470 1.0510 3016.6409 1.0971 3020.5489 0.5128 3022.9620 9.8101 3026.4493 4.9320 3028.8842 2.4047 3029.7724 174.9713 3031.6970 2.0290 3034.5179 0.2289 3037.4829 41.6408 3038.8113 72.5415 3039.6128 0.1405 3041.5504 43.1048 3043.4232 50.0769 3045.3721 32.7011 3046.8172 3.5104 3047.2973 0.9772 3051.7169 52.8850 3057.6323 2.7617 3062.5349 1.7814 3067.2813 19.0793 3068.0229 11.5679 3076.2205 124.1156 3084.5091 41.8841 3085.0114 70.0111 3097.6854 18.2694 3106.1203 69.2409 3108.6166 61.8690 3110.8243 45.2849 3112.4097 46.6557 3117.2206 52.2147 3132.7601 19.3115 3177.4290 14.6135 3179.1301 19.3185 3185.8047 11.2356 3203.8672 7.4321 3215.5240 5.9282 > 0.50406 GHz 0.02566 GHz 0.02497 GHz > Gaussian 09, Revision D.01 > Sarah Wollman $$$$