NIST 07021510563D 1 1.00000 -589.68558 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 45 45 0 0 0 0 0 0 0 0999 V2000 0.7009 3.0260 9.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 3.9384 9.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 2.2122 8.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1672 3.3501 9.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1683 1.8124 9.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9231 1.2531 8.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4782 1.1355 8.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9854 1.4431 7.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9184 2.6615 7.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5458 2.8517 5.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5446 3.2180 4.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1878 3.5538 3.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8922 2.3759 2.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4522 2.7290 1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1565 1.5537 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6821 2.3322 10.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 3.6266 9.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7166 4.9292 9.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 4.0979 10.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2221 1.6461 8.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7503 2.9055 7.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 3.6735 7.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0957 3.7521 9.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0617 1.5420 10.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1709 1.0397 7.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6530 0.2883 8.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3261 0.0505 8.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2757 1.3822 9.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1341 1.5601 6.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5381 0.5664 6.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7277 2.5451 7.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3840 3.5781 7.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0882 1.9358 5.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3037 3.6465 5.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9561 4.0854 4.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8253 2.3993 4.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9052 4.3776 3.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4079 3.9379 2.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7117 2.0067 3.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 1.5390 2.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6344 3.0900 0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1541 3.5696 1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5445 1.8377 -0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0018 1.1940 1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4708 0.7094 0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 4 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 1 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 6 3 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 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 > 2883-02-5 > B3LYP/6-31G* > 0.0919 debye > -589.685581002 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 15.5362 0.0003 25.6198 0.0004 42.7414 0.0040 69.0938 0.0017 76.0759 0.0015 83.8173 0.0302 99.2036 0.0106 121.3580 0.0086 134.6700 0.0197 170.0751 0.0331 197.6160 0.0205 221.6031 0.0279 235.6508 0.0256 253.5953 0.0248 263.1881 0.0158 266.6705 0.0105 291.2103 0.2061 317.6039 0.1335 399.6483 0.3077 402.9327 0.0763 424.5861 0.0483 472.1403 0.0260 523.0038 0.6954 561.6653 0.3234 578.1103 0.8441 738.5403 2.3575 751.5337 2.4702 757.8656 0.9668 772.3566 1.3993 788.3456 0.9183 789.7481 0.9432 824.7516 0.6574 849.7421 0.9497 875.8517 0.4239 884.2591 0.5008 897.0665 0.5401 910.7207 1.2945 924.0686 3.3922 931.8636 0.1710 949.5304 1.2818 973.2681 1.1857 986.3732 1.1728 1009.2329 0.3704 1031.4039 1.2925 1049.0775 0.8386 1056.9532 0.5690 1065.4398 0.6191 1084.0087 0.5491 1092.6543 0.6660 1097.4906 0.0861 1108.5698 0.1204 1120.2310 0.1154 1127.8231 1.2527 1135.4632 0.4341 1155.0964 0.2333 1176.8979 1.0652 1193.8823 0.7730 1214.1003 0.5333 1244.2736 0.3081 1268.7256 0.7572 1272.2809 0.5360 1282.4568 0.1220 1301.4758 3.1901 1309.7900 2.0397 1314.4873 0.8908 1323.5108 0.9199 1335.7543 0.6002 1342.7128 2.7038 1346.3106 0.8714 1350.2001 1.4874 1351.5032 1.5034 1360.9113 8.9755 1371.6517 0.8300 1383.8429 1.6059 1386.4763 0.8286 1394.8420 2.2703 1397.5086 6.9627 1398.3196 4.3145 1409.5879 1.8466 1418.8402 3.6614 1422.6683 2.9020 1428.6793 3.2677 1431.8768 4.6109 1443.0748 1.3489 1510.2463 1.2976 1513.7842 0.1268 1514.9159 1.5116 1515.3955 0.2658 1515.8618 2.6719 1518.6123 1.6602 1519.6041 0.1094 1527.8003 3.5863 1528.1452 1.4479 1529.8192 0.7341 1530.8058 0.4556 1531.7090 4.9428 1532.0971 8.9545 1543.1289 3.3416 1547.3562 1.9747 2993.0993 10.6436 3010.5432 1.3601 3015.3084 7.3226 3017.0244 8.5156 3018.0279 43.7624 3022.2015 58.0865 3027.2443 40.7234 3027.5582 29.0201 3028.3485 26.6252 3030.6196 30.3037 3032.5178 23.8162 3035.1834 45.3490 3038.9303 54.2613 3040.0313 11.2054 3041.9579 24.7953 3043.3945 13.5799 3044.2890 25.5161 3050.6684 2.8931 3051.4628 40.9626 3058.0191 4.3594 3062.9904 29.6380 3067.7632 13.2284 3072.8987 17.0267 3074.8863 156.0199 3077.1015 45.1278 3081.8285 86.6721 3085.0180 35.6894 3091.3603 142.6579 3106.3268 68.8265 3110.4370 47.0667 > 1.24970 GHz 0.15728 GHz 0.15485 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$