NIST 07021511233D 1 1.00000 -984.03635 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 12.5565 6.2707 2.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0494 6.4333 3.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2253 6.8984 1.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9109 5.1258 1.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7336 7.0769 2.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4160 4.9773 1.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9138 7.5473 0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3123 4.6193 2.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4171 7.7678 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9936 3.2634 3.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6306 6.4913 1.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9444 2.8609 4.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1248 6.7326 1.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3787 2.5349 4.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3339 5.4593 2.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2735 2.0604 5.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8255 5.7047 2.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7034 1.7151 4.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9851 4.4415 2.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5957 1.2303 5.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2422 3.7697 3.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0237 0.8789 5.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4021 2.5062 4.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9064 0.3894 6.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1065 2.7550 4.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0616 6.1077 3.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9591 7.2150 2.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9118 7.1562 3.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6444 5.4793 3.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6356 7.8495 1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3295 6.1799 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3997 5.2830 0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5107 4.1835 2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3338 6.1254 2.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6172 7.8019 2.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7816 5.9154 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5477 4.2074 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3454 8.4873 0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0247 6.8190 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2510 5.4067 3.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3537 4.6219 2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3019 8.4898 2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9630 8.2405 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9686 3.2814 3.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0072 2.4801 2.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7904 5.7525 0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0256 6.0350 2.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9680 3.6629 5.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5278 1.9806 5.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7231 7.1820 0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9626 7.4760 2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3471 1.7564 3.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8387 3.4149 3.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7374 5.0174 2.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5007 4.7145 1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3080 2.8382 6.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8162 1.1792 5.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4578 6.1901 1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 6.4257 3.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1635 2.5975 4.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6672 0.9414 4.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1719 3.7135 1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0761 4.7120 2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1347 0.3493 6.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6360 2.0043 6.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 3.5004 3.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0522 4.4973 4.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4865 1.7599 5.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9827 0.1075 4.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7570 2.0319 5.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 1.7797 3.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 23.9178 0.1455 6.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 22.9966 1.1529 7.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4870 -0.5113 7.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5332 3.1473 3.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6399 1.8277 4.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3246 3.4783 4.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 5 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 6 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 7 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 8 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 9 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 10 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 12 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 13 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 14 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 15 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 16 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 17 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 18 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 19 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 20 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 21 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 22 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 23 1 0 0 0 0 21 66 1 0 0 0 0 21 67 1 0 0 0 0 22 24 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 23 25 1 0 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 25 77 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 > 629-99-2 > B3LYP/6-31G* > 0.0370 debye > -984.036350679 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 8.3222 0.0002 13.1918 0.0001 19.8988 0.0001 27.1337 0.0009 28.7471 0.0007 34.6911 0.0018 37.1187 0.0013 43.4073 0.0022 46.8781 0.0027 59.9137 0.0082 66.6744 0.0110 69.1937 0.0042 72.8927 0.0061 97.2738 0.0072 99.0678 0.0144 104.9548 0.0189 113.6711 0.0170 118.4354 0.0080 129.8965 0.0162 135.7325 0.0206 144.7528 0.0225 148.7901 0.0051 160.3533 0.0032 168.6882 0.1120 189.3532 0.0154 198.3115 0.0089 206.1781 0.1112 211.3577 0.0029 237.0043 0.0122 243.2484 0.0132 247.8181 0.0031 249.8075 0.0077 270.3317 0.0936 288.9600 0.1899 294.1672 0.1621 316.0434 0.0715 337.9048 0.2587 345.0342 0.1432 377.1295 0.1928 401.8239 0.0774 429.8913 0.4220 447.7308 0.0859 472.9381 0.0010 493.4099 0.1763 525.0113 0.2105 541.3425 0.2719 553.7277 0.3529 723.5203 9.6882 732.5819 2.2190 735.6347 4.3030 738.0836 5.8928 741.1667 0.5573 745.0979 1.9157 752.5403 1.0804 758.2529 0.4957 767.2129 0.8808 781.4834 1.0199 788.3533 0.9040 815.4075 0.2384 825.2340 2.4570 843.1207 0.1988 867.5567 0.1464 874.8953 0.1702 889.8629 0.4404 900.7548 0.9164 906.3711 0.8796 913.4691 1.0840 917.7630 0.8659 926.0298 1.8638 943.6612 0.2469 965.1406 0.4317 966.6677 0.0449 986.3968 0.1236 1007.4902 0.0102 1013.1089 0.2512 1016.0312 0.1924 1024.0302 0.0437 1030.3702 0.3718 1036.9464 0.3749 1042.0856 0.0392 1046.8242 0.5331 1061.3852 0.5826 1063.5614 0.6556 1064.9707 0.1477 1071.6483 0.2084 1074.8753 0.1823 1076.3826 0.2596 1082.4398 0.1290 1085.6594 0.1186 1091.1935 0.5591 1098.8420 0.3471 1101.3342 0.4419 1109.4106 0.0273 1119.3027 0.2648 1127.6414 0.9892 1143.3385 0.1401 1153.8712 0.8992 1185.6396 0.3808 1190.5257 0.7702 1205.4618 0.6658 1216.2482 1.9943 1233.4306 0.7204 1239.8469 4.1697 1243.4027 0.6283 1263.8487 2.2489 1274.2190 0.6531 1276.1735 2.4386 1286.9877 0.3423 1291.3887 2.4182 1301.6525 2.7449 1302.1133 0.7739 1311.9056 0.7319 1319.2888 1.2010 1322.9771 0.6595 1329.4735 0.6033 1331.8484 0.2144 1340.1955 0.7712 1341.4684 1.0230 1343.7035 0.0406 1346.6782 2.2901 1348.0177 0.3982 1349.6999 2.0118 1350.2744 1.8510 1353.1270 0.1034 1358.4492 0.2853 1359.2885 1.9949 1360.3632 3.8247 1369.0751 3.6868 1373.7858 2.1340 1374.9665 2.2297 1377.5421 0.6909 1396.5816 8.5314 1398.2617 0.7305 1408.3615 0.9671 1409.4219 9.1173 1418.1776 7.5619 1422.3052 2.4266 1423.9120 1.0676 1426.0428 1.0179 1426.2683 0.6757 1427.6825 4.7397 1428.8295 5.0329 1429.5906 0.4928 1430.0992 0.8732 1441.9916 0.9925 1443.9787 4.8834 1510.6759 2.3068 1511.3003 0.1592 1511.8802 2.2546 1512.7848 0.0317 1513.3553 1.1261 1513.9566 0.7255 1514.9446 1.0152 1515.4136 0.3867 1516.0233 0.4661 1517.4206 0.3638 1517.6830 0.7383 1519.3026 0.2889 1520.4765 0.7560 1522.5531 0.7929 1523.8061 0.0314 1527.2542 0.4519 1529.3720 5.5125 1529.7216 4.4848 1529.9735 3.5390 1530.9545 0.7680 1533.6681 5.1588 1534.0927 1.2987 1538.8958 5.5154 1539.5841 2.3900 1539.6587 0.6660 1542.1579 2.6456 1545.6443 3.8009 3009.7239 1.9473 3010.3251 1.0328 3010.4859 0.0271 3010.8957 0.3167 3011.3407 0.8522 3012.5058 1.0820 3013.2037 2.6819 3014.3923 1.0337 3014.8454 8.7849 3015.3364 8.4003 3016.2461 4.5587 3016.6914 7.5381 3016.8070 8.0924 3018.8029 4.1719 3020.5254 13.9566 3020.8978 29.7260 3023.8249 17.4857 3024.2051 95.9388 3025.6009 61.0307 3026.3000 96.4137 3028.6279 134.7298 3030.0612 43.9563 3031.0411 5.3217 3033.7109 0.8922 3036.8434 20.6172 3037.2126 7.1269 3040.5943 9.4978 3041.1250 44.9381 3042.3656 2.3108 3043.4506 9.5994 3043.6023 21.1947 3043.6542 21.3518 3047.5031 22.1037 3052.6508 0.9542 3053.9021 5.8311 3054.4352 6.0162 3055.2297 10.7301 3059.7427 17.0060 3059.8588 36.5107 3060.4561 21.7794 3067.0800 1.3884 3067.2747 3.8352 3075.4428 210.6224 3077.2351 140.3319 3077.9733 26.2920 3078.8410 241.2226 3080.3241 134.4753 3082.4149 109.9561 3105.4810 69.9606 3106.4351 49.4531 3110.2708 45.6983 3116.6632 51.4797 > 0.27251 GHz 0.02573 GHz 0.02378 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$