NIST 07291414363D 1 1.00000 -961.93995 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 43 43 0 0 0 0 0 0 0 0999 V2000 2.0990 2.3091 -2.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4224 1.3552 -1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1277 3.2701 -1.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7793 1.3676 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4638 3.2837 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8112 2.3451 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1601 0.4486 1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5053 4.4026 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3590 5.4928 -0.8619 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5330 4.2039 0.5078 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2963 -5.8472 -0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8977 -5.2642 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 -3.8750 -0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5841 -0.8112 0.9341 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1459 0.8163 2.3750 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7024 -2.9591 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0903 -1.5722 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1067 3.6768 -0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7263 3.1718 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2431 4.1071 1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2168 2.9398 0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6161 2.3083 -3.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1982 0.6240 -1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8791 4.0306 -2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3645 2.3729 1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4768 -6.8542 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1409 -5.3405 -0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7152 -5.8102 0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0252 -3.9306 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -3.4358 -1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9115 -2.8624 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5678 -3.4040 0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 -1.0663 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8878 -1.6430 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7766 2.9811 -1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1929 3.7879 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6498 4.6522 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 2.1795 0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0110 3.7153 2.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3302 4.2245 1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7868 5.0982 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8718 2.2329 -0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9691 2.5367 1.6465 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 22 1 0 0 0 0 2 4 2 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 3 1 0 0 0 0 6 5 2 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 15 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 17 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 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. > 2014-07-29 > U356713 > B3LYP/6-31G* > 5.8549 debye > -961.939953311 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 12.4790 0.0161 19.5117 0.2153 26.8199 1.3783 34.0710 0.4714 45.3329 1.7128 49.7771 1.3491 65.7206 1.3563 76.7487 1.0458 95.0172 0.4425 109.1503 3.7429 114.8317 0.4218 127.0469 1.8140 151.4075 1.0422 179.6689 2.2986 196.6677 0.4266 214.0134 0.8450 225.1760 0.0444 234.5210 1.1146 257.6999 0.2087 266.9771 1.8332 325.0681 1.0657 334.5070 0.9450 374.3039 0.2976 377.3242 1.2917 390.1457 6.7158 393.1961 5.1430 440.2776 0.8043 444.7752 7.1094 460.7252 1.2361 523.3840 2.0675 574.1888 0.6613 588.0126 4.5654 642.0684 20.2104 653.6279 42.4757 659.3396 6.0216 695.4248 0.0112 723.8499 2.6070 742.5066 52.6861 769.7861 1.7868 781.1444 11.8072 809.6605 4.5783 838.4958 26.7682 841.9848 1.4031 878.5040 0.5098 931.6289 3.0184 943.5541 27.1796 946.0781 10.1112 951.4376 9.5693 959.1324 0.2569 966.5384 1.7445 977.6668 4.3618 984.7330 0.8169 997.4719 1.2986 1010.3858 16.5202 1019.6682 6.7097 1030.1764 10.6426 1040.4301 14.7398 1043.8315 5.0581 1049.9769 19.1975 1088.5385 8.3863 1111.5163 140.1595 1129.5414 21.7365 1136.4739 50.6971 1146.0579 225.5254 1180.6547 62.6567 1197.6292 14.1281 1205.8192 15.5262 1221.0132 15.6935 1237.5135 155.5880 1261.7018 473.2607 1286.9109 3.0045 1296.8673 112.6068 1318.3459 232.3665 1327.1759 71.8291 1331.3125 29.5185 1336.2999 9.7862 1346.5686 3.9360 1366.6526 1.9594 1373.1642 0.4910 1381.8849 6.6820 1389.4492 2.0154 1421.0131 7.3063 1431.7539 7.8674 1439.4067 5.9630 1457.2939 3.2886 1467.6325 20.9757 1477.2271 0.8068 1512.4669 1.7733 1517.5296 0.7696 1523.0363 8.4429 1525.3598 3.8792 1527.7606 2.1772 1529.1663 1.1712 1540.4742 4.9409 1543.5184 1.7934 1545.1716 10.1515 1637.7992 1.9135 1655.4813 19.0494 1734.9005 9.5681 1812.5137 286.9961 1816.0877 289.0671 3009.7825 22.5920 3013.5084 20.3786 3045.6671 33.1616 3047.9246 18.0541 3050.1519 21.6690 3057.9863 25.6591 3058.7103 13.4797 3063.3973 30.8586 3093.9253 1.4323 3108.0834 4.5630 3112.6535 53.7067 3113.9428 40.3998 3117.3247 45.1913 3127.3001 8.7702 3133.7322 35.1219 3142.4053 27.9735 3157.8111 5.4901 3200.8244 5.9777 3218.9259 9.1662 3229.2964 4.5371 3234.0260 0.6805 3237.1803 20.9837 > 0.37562 GHz 0.13168 GHz 0.11304 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$