NIST 07081522113D 1 1.00000 -1383.96686 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 56 64 0 0 0 0 0 0 0 0999 V2000 2.1295 1.7620 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1401 2.6918 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4289 1.8892 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4723 3.7279 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8080 3.8822 1.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8047 2.9455 1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1962 4.9475 2.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1311 3.1294 1.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5060 4.1596 2.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5008 5.1040 2.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9134 6.2825 3.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9066 4.4105 2.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2674 5.7437 3.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2559 6.6935 3.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6530 8.0136 4.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6516 6.1365 3.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9197 3.3877 2.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0149 7.0548 4.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4368 8.3510 5.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7311 8.8116 4.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5631 9.1466 5.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0150 8.4843 3.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7653 6.5747 5.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 7.3567 5.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3376 8.6698 6.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6174 5.1618 3.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2944 3.7890 2.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3176 2.8024 2.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6445 1.9923 2.9716 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9992 7.5598 3.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0113 1.4619 2.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6581 1.0580 2.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2917 8.0352 3.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6200 9.3762 3.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3653 9.8450 3.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6471 10.2901 3.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8518 0.9500 -0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1174 2.5799 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1897 1.1829 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7191 4.4444 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4537 5.7038 2.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8901 2.4755 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0069 9.8040 5.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8966 10.1369 6.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4679 5.5553 4.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0138 6.9517 6.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6823 9.2832 6.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6697 5.4258 3.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3538 3.1326 2.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6197 1.6571 3.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8021 0.7168 2.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4133 0.0021 3.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0470 7.3478 2.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6234 9.7139 2.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6140 10.5729 4.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8855 11.3466 3.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 37 1 0 0 0 0 2 4 1 0 0 0 0 2 38 1 0 0 0 0 3 1 1 0 0 0 0 3 39 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 7 1 0 0 0 0 6 3 2 0 0 0 0 6 5 1 0 0 0 0 7 10 2 0 0 0 0 7 41 1 0 0 0 0 8 6 1 0 0 0 0 8 42 1 0 0 0 0 9 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 18 1 0 0 0 0 12 9 1 0 0 0 0 13 12 2 0 0 0 0 13 14 1 0 0 0 0 14 11 2 0 0 0 0 14 15 1 0 0 0 0 15 22 1 0 0 0 0 16 13 1 0 0 0 0 16 26 2 0 0 0 0 17 12 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 15 2 0 0 0 0 20 43 1 0 0 0 0 21 19 1 0 0 0 0 21 44 1 0 0 0 0 22 30 2 0 0 0 0 22 35 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 21 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 17 2 0 0 0 0 27 28 1 0 0 0 0 28 31 2 0 0 0 0 28 49 1 0 0 0 0 29 17 1 0 0 0 0 29 50 1 0 0 0 0 30 16 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 29 2 0 0 0 0 32 52 1 0 0 0 0 33 30 1 0 0 0 0 33 53 1 0 0 0 0 34 33 2 0 0 0 0 34 54 1 0 0 0 0 35 36 2 0 0 0 0 35 55 1 0 0 0 0 36 34 1 0 0 0 0 36 56 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 > 31541-10-3 > B3LYP/6-31G* > 0.0486 debye > -1383.96685785 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 30.2065 0.0232 53.7738 0.5858 54.6805 0.0196 76.5673 0.1043 79.2986 0.0783 85.4087 0.1051 117.3072 0.0294 122.4089 0.4405 160.8551 0.1690 171.6891 0.2785 191.0805 0.0960 193.9944 0.3708 217.6968 0.1582 234.4870 0.6939 285.5321 0.3190 286.1169 0.0631 308.4071 1.0896 309.5474 0.1349 316.7893 0.0028 323.9124 0.2101 330.6373 0.5178 351.4496 2.7470 385.8775 0.0195 406.4899 0.0349 420.8260 0.2378 459.9417 0.4194 462.0515 0.1764 479.6194 9.2198 484.9768 1.6750 501.4612 3.2798 521.2062 0.1179 537.4327 0.2669 539.8709 12.5207 546.9682 1.1757 548.4352 0.3865 557.9948 0.1706 562.7516 0.0950 579.8275 7.0140 589.7381 7.0386 606.0829 0.0078 614.2559 5.6068 631.0886 0.1271 639.2773 1.6970 655.0508 4.2420 669.9968 4.1039 673.0718 0.6942 687.4501 0.1064 701.2140 17.6314 716.5754 0.6507 740.8556 3.1388 761.9048 14.8363 766.9501 0.2709 768.7930 22.2128 771.3885 1.3798 773.5524 65.7513 779.2257 0.2924 782.8046 12.6481 783.0312 0.0416 792.4776 15.3445 813.2725 8.1176 820.0817 0.2614 837.8844 0.7417 863.8983 0.2693 866.7590 22.2172 871.1570 0.5760 875.6705 0.0112 877.9734 0.0004 894.7899 6.1024 895.0204 4.0391 899.7272 4.2993 921.8580 14.2230 922.5809 6.4411 934.8722 10.1434 937.1465 1.7882 943.9464 2.0310 960.0289 6.9035 962.7776 0.0871 971.0021 0.2406 971.1497 0.3748 978.9526 0.0003 989.3203 0.0191 999.5271 0.8552 1000.5819 0.4462 1025.2736 4.1678 1045.8307 1.7790 1059.1742 4.1074 1066.5473 1.2512 1087.4811 3.4149 1103.7616 4.3816 1118.1116 1.1147 1159.5413 0.3539 1161.1941 1.1569 1169.6010 0.9705 1185.3636 1.3724 1192.2032 0.1713 1194.6764 2.2874 1199.2086 0.0825 1203.7111 0.1635 1204.9119 2.2512 1239.1212 0.4036 1241.7623 0.3508 1244.8454 1.4823 1260.6157 0.3476 1277.8005 10.8106 1284.3438 0.2754 1294.3996 6.4744 1304.0213 0.9380 1328.6763 5.1039 1334.3863 4.0697 1345.3309 0.1422 1350.7881 0.1519 1369.1307 3.7564 1379.2258 12.5702 1383.7700 0.8737 1385.0684 0.0112 1395.8120 0.6026 1410.7230 0.0257 1412.5259 0.5032 1423.3392 7.3617 1434.5417 2.4239 1446.6932 10.9448 1455.7230 0.0209 1473.7464 1.7627 1488.8446 7.2541 1493.4719 1.8028 1506.3422 4.3978 1516.6056 1.7860 1522.9439 3.8209 1539.7647 1.3060 1551.5214 33.7545 1552.4404 10.0692 1593.3550 7.3717 1611.6660 0.3921 1613.2458 0.0421 1623.9084 3.8200 1639.0393 1.9848 1640.6646 0.3057 1649.2571 1.2018 1662.5309 0.0003 1669.7323 0.2305 1673.9474 3.6967 1680.8402 0.1884 3178.2669 3.0420 3178.8671 3.7834 3179.4206 3.1333 3182.7104 0.0225 3187.2324 0.4787 3190.8695 11.5059 3191.1616 10.6864 3196.3163 24.3144 3198.7035 37.3684 3203.9314 6.9997 3206.8235 25.8572 3207.3171 62.6017 3208.5157 3.5389 3209.2065 48.1586 3219.2714 2.7996 3220.7096 3.7882 3222.0773 29.2510 3224.9820 32.5434 3235.9882 6.9822 3236.5453 11.6183 > 0.13159 GHz 0.10529 GHz 0.06493 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$