NIST 07021513103D 1 1.00000 -1234.09971 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 64 66 0 0 0 0 0 0 0 0999 V2000 -3.5065 -8.4735 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2032 -9.8408 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2113 -10.7971 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5457 -10.3990 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8624 -9.0395 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8508 -8.0878 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5218 11.3115 -2.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5933 10.0935 -2.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0447 8.9548 -1.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1211 7.7306 -1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5781 6.5911 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6547 5.3663 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1237 4.2249 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2001 3.0009 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6961 1.8545 1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2174 -7.0404 1.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0600 -1.4390 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9075 -0.3324 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7896 0.6423 1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 0.4772 2.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0677 -0.6247 1.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0795 -1.5799 0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8148 -2.6472 0.9241 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4148 -4.7742 1.3734 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4901 -3.8348 1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7089 -4.0613 2.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9571 -5.2476 2.7680 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0257 -6.1976 2.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1678 -5.9707 1.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4170 -7.4390 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1647 -10.1592 0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9534 -11.8526 -0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3322 -11.1414 -0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8980 -8.7189 -0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1046 -7.0298 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1735 12.1052 -3.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5781 11.7314 -1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5416 11.0433 -2.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 9.7186 -3.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5740 10.4001 -2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1100 9.3308 -0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0652 8.6489 -1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0534 7.3575 -2.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1017 8.0363 -1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6484 6.9646 0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5968 6.2849 -0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5778 4.9965 -1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6377 5.6692 -0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2064 4.5953 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1391 3.9199 -0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1057 2.6304 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1876 3.2929 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7926 2.2274 2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7057 1.5626 0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9480 -7.9250 2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 -6.6686 2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 -2.1900 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6769 -0.2268 -0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6753 1.2202 2.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 -0.7500 2.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4599 -3.2862 2.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2338 -7.1639 3.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6541 -6.5304 -0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4684 -7.8226 -0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 31 1 0 0 0 0 3 2 2 0 0 0 0 3 32 1 0 0 0 0 4 3 1 0 0 0 0 4 33 1 0 0 0 0 5 4 2 0 0 0 0 5 34 1 0 0 0 0 6 5 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 7 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 8 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 9 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 10 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 11 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 12 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 13 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 14 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 30 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 17 57 1 0 0 0 0 18 19 2 0 0 0 0 18 58 1 0 0 0 0 19 15 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 59 1 0 0 0 0 21 22 1 0 0 0 0 21 60 1 0 0 0 0 23 22 1 0 0 0 0 24 29 1 0 0 0 0 25 23 1 0 0 0 0 25 24 2 0 0 0 0 25 26 1 0 0 0 0 26 61 1 0 0 0 0 27 26 2 0 0 0 0 28 27 1 0 0 0 0 28 62 1 0 0 0 0 29 16 1 0 0 0 0 29 28 2 0 0 0 0 30 1 1 0 0 0 0 30 63 1 0 0 0 0 30 64 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 > 116402-77-8 > B3LYP/6-31G* > 1.8437 debye > -1234.09971453 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 6.3833 0.0193 11.1072 0.0009 20.8106 0.1459 25.7513 0.0946 26.0709 0.0443 31.9526 0.0107 39.8789 0.0093 44.9941 0.0496 48.3971 0.0889 51.2388 0.0871 62.9818 0.0318 70.2401 0.0208 81.9085 0.0012 104.9881 0.0119 108.4325 0.0659 133.7045 0.0170 143.3217 0.0486 157.2390 0.0038 167.4810 0.2282 173.7671 0.0058 187.0186 0.0159 223.5501 0.2707 227.1818 0.1418 249.8212 0.0014 255.0929 0.3825 288.6333 3.7161 307.7114 0.2591 322.1083 0.0807 335.9820 0.4166 352.6284 0.1785 389.4321 0.0283 415.8557 0.3032 417.8056 0.0853 426.0816 0.0059 428.5379 1.1576 469.5313 1.1484 478.8535 13.5333 486.3665 0.3279 515.7177 1.9903 539.0916 12.4214 549.4388 7.0091 595.6276 0.5107 608.9041 6.6574 617.5366 2.5926 636.6840 0.0246 654.7128 0.0917 669.1224 3.2096 715.3361 19.1824 735.4105 9.1604 740.1771 5.3482 741.2358 0.0359 751.7525 0.9820 754.4428 2.3933 768.9903 2.9718 771.1929 13.8042 782.0928 0.2120 783.6788 0.2642 797.2978 3.6054 835.6715 0.1104 842.7462 0.5514 845.7978 2.3453 861.7036 0.0173 866.4727 14.7835 868.0331 27.4846 881.4366 11.4792 904.7718 1.1421 905.3666 0.4182 924.0189 1.7580 932.7923 0.2760 959.8788 0.0529 960.4377 0.1349 965.8835 0.0148 978.7412 0.0500 993.4726 0.0706 998.2549 0.0359 999.4638 3.8788 1008.8109 1.6375 1018.2740 0.6042 1021.2398 1.6951 1027.9366 25.5180 1034.3404 0.1449 1038.5677 9.8592 1044.9909 0.2090 1048.4744 29.1034 1059.0642 2.1776 1061.5746 0.9330 1071.4463 0.0654 1071.6136 0.0091 1082.1263 1.7284 1105.5325 1.8562 1112.2319 2.6186 1148.2205 5.3397 1149.5238 5.3200 1170.1108 8.4390 1192.3122 0.0877 1196.9395 17.7187 1207.7027 15.2427 1213.8605 0.3171 1226.3464 0.0096 1233.5261 1.1039 1235.1759 31.9518 1241.7297 1.8478 1248.9308 50.3922 1258.8528 0.4062 1261.5281 279.8929 1280.9951 16.2207 1286.0462 1.6268 1296.1805 0.1682 1305.2633 201.0251 1317.9031 171.2569 1325.5503 0.0699 1329.7624 1.2744 1334.1898 0.8089 1339.2413 107.7193 1339.3849 5.6595 1344.1746 0.0643 1352.9786 0.0052 1356.7646 0.2024 1361.9889 0.7107 1364.2441 0.0476 1369.1634 0.5404 1372.2008 1.9737 1390.3582 7.5025 1396.7598 1.1711 1415.7499 0.4283 1426.0110 0.0502 1426.7279 0.6342 1442.3221 0.9198 1458.0912 381.2426 1461.5998 3.7931 1489.5441 26.8499 1502.3234 4.1598 1507.4288 5.9497 1512.9310 0.0877 1513.6804 0.0242 1516.0231 0.1606 1517.1926 0.2937 1520.8573 0.5906 1527.9394 0.0873 1528.1484 6.0029 1530.1836 5.7541 1535.1118 1.4478 1541.0245 0.0021 1545.0662 4.8567 1546.9816 18.2516 1554.2064 194.5267 1600.8423 160.9842 1620.1161 23.7751 1638.2258 2.0543 1644.1432 1.0926 1665.7131 8.1791 1666.9012 2.5882 3010.9748 0.9425 3011.2442 0.5158 3014.1744 2.5311 3016.3419 0.0563 3023.2878 16.0691 3028.2390 35.7770 3030.0825 90.5159 3031.7291 0.4339 3034.1824 0.2033 3039.4042 65.2868 3039.9638 27.0980 3041.6496 47.7145 3048.5970 1.8580 3050.1435 1.2040 3058.2609 37.5756 3059.1483 0.3339 3066.8143 2.2848 3075.5366 100.2350 3086.4996 107.7403 3089.3757 0.4043 3106.2747 69.7002 3110.1242 19.8805 3111.0210 45.1050 3171.2367 11.3119 3173.4341 5.7548 3182.1913 13.4863 3182.8069 21.0692 3186.0042 7.4970 3187.4771 24.0676 3195.1023 41.7999 3207.5213 28.5888 3213.4019 7.8856 3214.8702 4.7972 3216.2913 15.3832 > 0.48110 GHz 0.02520 GHz 0.02434 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$