NIST 07051516323D 1 1.00000 -1133.27691 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 77 76 0 0 0 0 0 0 0 0999 V2000 -0.2173 -0.3945 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0845 0.4126 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8583 1.9297 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1572 2.7450 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9326 4.2624 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2334 5.0749 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0122 6.5929 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3151 7.4020 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0977 8.9206 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4026 9.7265 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1886 11.2455 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4951 12.0487 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2837 13.5681 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5914 14.3694 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3816 15.8890 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6899 16.6893 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4808 18.2089 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7893 19.0089 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5800 20.5283 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8886 21.3280 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6781 22.8469 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9879 23.6451 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7703 25.1635 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0815 25.9397 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8380 27.3586 0.2281 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0214 28.0730 -0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8008 29.2509 -0.9715 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 -1.4728 -0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8558 -0.1544 0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7931 -0.1792 -1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7162 0.1258 -0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6547 0.1481 0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2252 2.2160 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2869 2.1944 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7885 2.4594 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7289 2.4767 0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3011 4.5480 0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3619 4.5320 -0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8637 4.7909 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8051 4.8022 0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3817 6.8770 0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4419 6.8669 -0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9446 7.1190 -0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8862 7.1252 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4680 9.2038 0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5280 9.1987 -0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0317 9.4437 -0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9726 9.4465 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5592 11.5287 0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6197 11.5263 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1245 11.7650 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0638 11.7674 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6542 13.8523 0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7159 13.8498 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2216 14.0836 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1583 14.0888 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7513 16.1754 0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8153 16.1696 -0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3216 16.4002 -0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2548 16.4114 1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8489 18.4988 0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9164 18.4864 -0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4231 18.7155 -0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3517 18.7356 1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9458 20.8227 0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0185 20.8012 -0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5253 21.0297 -0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4476 21.0605 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0418 23.1475 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1215 23.1153 -0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6270 23.3404 -0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5414 23.3821 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1434 25.4815 0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2281 25.4386 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7157 25.7016 -0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6475 25.7032 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4033 27.4620 -1.7424 H 0 0 0 0 0 0 0 0 0 0 0 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 17 18 1 0 4 5 1 0 18 19 1 0 9 10 1 0 19 20 1 0 2 3 1 0 20 21 1 0 10 11 1 0 21 22 1 0 5 6 1 0 22 23 1 0 11 12 1 0 23 24 1 0 1 2 1 0 24 25 1 0 12 13 1 0 25 26 1 0 6 7 1 0 26 27 2 0 1 28 1 0 1 29 1 0 1 30 1 0 2 31 1 0 2 32 1 0 3 33 1 0 3 34 1 0 4 35 1 0 4 36 1 0 5 37 1 0 5 38 1 0 6 39 1 0 6 40 1 0 7 41 1 0 7 42 1 0 8 43 1 0 8 44 1 0 9 45 1 0 9 46 1 0 10 47 1 0 10 48 1 0 11 49 1 0 11 50 1 0 12 51 1 0 12 52 1 0 13 53 1 0 13 54 1 0 14 55 1 0 14 56 1 0 15 57 1 0 15 58 1 0 16 59 1 0 16 60 1 0 17 61 1 0 17 62 1 0 18 63 1 0 18 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 21 69 1 0 21 70 1 0 22 71 1 0 22 72 1 0 23 73 1 0 23 74 1 0 24 75 1 0 24 76 1 0 26 77 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. > 2015-07-05 > R543796 > B3LYP/6-31G* > 4.5515 debye > -1133.27691035 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 6.3855 0.1182 12.3846 0.2793 16.2917 0.0942 23.7033 0.3064 26.2648 0.8648 32.8198 0.5184 37.4032 0.8426 44.4528 0.2346 50.4155 0.8529 52.2548 0.1719 63.2379 0.2169 69.5625 0.2968 76.4182 1.3116 83.3669 0.3287 87.5044 0.1152 90.7367 0.0882 102.9847 0.1819 107.1653 2.3045 111.5332 0.8770 122.4876 0.2176 128.8262 0.3130 139.6004 5.3611 141.1994 2.7464 147.2265 0.6579 156.5006 0.0638 161.2631 0.0979 163.6481 5.1197 169.5806 0.2021 171.8639 0.0308 174.1798 0.1652 177.8569 0.0170 178.4292 0.0050 199.1519 0.2743 242.5248 0.0547 253.5946 0.0012 256.1470 0.1800 290.7006 0.1230 329.3184 0.8958 340.3384 0.2831 378.5073 0.7105 386.9969 0.9246 405.4728 0.2748 433.1036 1.2450 458.3675 0.6444 473.6899 0.9275 500.7503 0.3106 507.0016 0.8244 527.7136 0.1807 529.1798 0.2654 677.5376 8.8808 737.8388 0.3689 737.9248 0.1195 738.3865 0.3626 738.5922 9.5627 739.1274 6.0277 741.1697 0.1533 745.0408 1.1391 751.2064 0.0626 760.1526 0.6174 772.3665 0.0465 788.0806 0.3880 808.1087 0.0556 830.5708 0.3528 855.8564 0.0702 883.3000 0.4018 905.5672 1.5092 911.9914 0.0927 941.1221 0.5685 969.8833 0.2421 980.1569 0.4422 982.2651 0.1064 990.9934 1.6955 997.1350 1.2972 998.4435 0.0872 1007.0111 3.0634 1016.0742 4.2629 1023.5018 0.5763 1028.2880 2.0829 1032.1319 9.0188 1039.4175 1.9634 1044.9734 6.1975 1047.5383 0.6306 1052.7977 18.7028 1057.0582 1.1932 1061.7536 5.0246 1066.5235 1.9943 1068.1376 0.6789 1071.9551 0.4809 1072.7853 0.0366 1074.0094 0.2248 1075.4787 0.3080 1075.9616 0.2081 1076.9977 0.0412 1077.2591 0.1821 1079.2869 0.4502 1087.6738 0.8846 1113.8223 5.9369 1136.2377 7.4251 1152.4133 206.3970 1153.7520 52.9021 1218.7080 5.0177 1222.4873 2.0409 1223.8869 20.2338 1232.8859 25.4389 1236.8004 0.2707 1244.9831 24.5513 1252.6429 1.2576 1258.5782 23.6419 1268.8231 0.3610 1272.7054 20.7719 1285.0221 1.8853 1286.7876 15.3133 1300.1376 10.6718 1301.5676 2.7028 1313.0765 8.5402 1317.8475 0.2247 1324.8692 5.9453 1334.0370 0.1068 1335.1993 2.3460 1336.6590 0.9557 1338.5665 0.8974 1341.4397 4.5211 1343.2775 0.4556 1345.3108 8.7657 1348.0149 2.0346 1350.1302 3.2764 1350.7236 3.2403 1352.2721 0.7843 1354.8698 5.6026 1356.1005 0.0413 1357.8145 2.9158 1358.5555 0.0018 1359.7926 7.5072 1365.9343 0.5183 1380.6407 0.4721 1393.7761 0.0389 1405.2786 0.9758 1414.8541 0.0921 1422.0292 1.6287 1425.7621 0.0145 1426.7185 0.4776 1427.1959 0.0757 1428.5596 0.9051 1429.6212 0.7841 1430.1117 1.2661 1430.7333 0.0214 1431.3103 4.6457 1444.6228 1.0120 1453.8534 6.9900 1512.1228 0.0045 1512.1361 0.0029 1512.9387 0.0175 1512.9808 0.0125 1514.1614 0.0142 1514.2514 0.0349 1515.6619 0.1880 1515.8130 0.0009 1517.1238 0.0081 1517.5190 0.0195 1518.2281 0.1043 1519.5335 0.3450 1521.7006 0.0468 1524.2872 0.4008 1527.1535 0.0283 1530.1496 0.2929 1531.4709 5.6220 1533.1706 0.1746 1536.0840 0.2025 1538.7964 0.2786 1541.2090 0.4165 1543.2447 0.3119 1544.8417 1.1758 1545.9564 0.2155 1546.5759 10.7040 1871.3437 463.1579 2966.1286 65.7954 3009.2046 0.0458 3009.2658 0.0028 3009.7982 0.0520 3010.0159 0.0459 3010.7609 0.3078 3010.8698 0.0427 3011.8030 0.0760 3012.1968 0.1261 3012.9370 0.3654 3013.6330 0.1773 3014.4002 0.3612 3014.5806 0.0432 3016.1712 0.7762 3016.5633 2.4741 3018.8455 0.3251 3021.3198 1.3960 3023.7478 0.6863 3025.9720 1.8215 3027.8443 2.5887 3029.2101 2.8164 3029.7993 601.8677 3030.0649 0.5240 3030.0977 3.2392 3030.2687 0.9054 3030.6745 1.9786 3031.4001 1.3074 3032.4992 0.7328 3034.0122 0.3794 3035.8396 0.9740 3036.6226 14.2619 3038.1834 4.7509 3040.4951 9.9163 3041.4809 44.1323 3042.8430 25.5881 3044.7227 26.3613 3047.8908 3.2114 3052.0035 1.2459 3056.3117 0.4045 3060.5900 1.9666 3064.6935 0.5334 3068.5285 7.0347 3072.0146 2.2588 3075.0558 28.4615 3077.5126 10.5228 3079.1232 567.7024 3086.7628 66.8713 3105.9072 69.9655 3110.4206 45.7862 3115.6587 50.7787 > 2.54137 GHz 0.01329 GHz 0.01326 GHz > Gaussian 09, Revision D.01 > Sarah Wollman $$$$