NIST 07091508243D 1 1.00000 -668.12307 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 25 0 0 0 0 0 0 0 0999 V2000 9.5457 3.6926 0.2799 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4768 3.1364 0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7712 2.1707 2.5717 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8576 3.1578 1.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6389 4.3985 3.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1375 4.6009 3.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5568 4.4116 2.2451 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8495 2.3775 -0.4797 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5618 1.7853 -0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0295 0.5914 -0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1218 -0.0727 -1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 1.8586 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3852 0.5147 -1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4624 2.4665 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3443 4.6099 4.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 5.0744 3.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3608 3.3663 3.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7019 3.9110 4.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4327 5.6276 3.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4120 2.2454 -1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 0.1278 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9947 -1.0582 -1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3608 2.3915 0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2417 -0.0122 -1.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5867 3.4723 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 12 2 0 0 0 0 10 21 1 0 0 0 0 11 10 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 13 11 2 0 0 0 0 13 24 1 0 0 0 0 14 25 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. > 2015-07-09 > 1457-85-8 > B3LYP/6-31G* > 3.4232 debye > -668.123070321 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 29.7512 1.2535 41.7132 0.7355 53.1254 0.3994 78.6716 0.2301 89.4154 1.4033 114.7536 2.6283 184.4047 2.7762 214.2167 0.9279 251.4629 7.2033 308.6113 9.5131 332.9137 2.9358 346.6976 5.2608 389.5277 4.1006 423.4189 0.5678 461.3188 9.8189 500.0698 4.0844 561.9959 29.2815 582.2687 75.1307 633.6109 1.2890 668.7312 15.3563 710.3666 32.7417 721.4791 31.6937 769.6349 41.6976 790.8827 8.4805 812.9120 14.6042 849.4023 1.3638 865.4215 9.3198 881.2880 3.7020 913.5006 3.3757 927.2413 14.6839 965.6803 0.3177 993.6192 0.7794 1018.0347 0.7059 1039.3513 31.1749 1058.7218 2.9811 1115.5639 2.0869 1129.1109 21.0632 1193.6805 10.4332 1196.5890 179.6196 1212.9291 4.4625 1223.6167 304.1845 1262.5337 95.7182 1342.2236 17.5582 1346.3791 9.1048 1367.6495 5.6280 1396.5333 101.1398 1424.3290 28.6448 1444.1461 2.9916 1458.8384 22.9352 1517.3910 8.7064 1519.6981 1.3643 1522.6110 3.4793 1535.8431 8.1444 1551.4738 74.8435 1649.2468 5.6623 1663.4686 46.8090 1786.7037 506.9725 1820.7061 169.2988 3060.2483 11.9305 3100.4787 21.5094 3126.7799 28.0924 3139.9881 9.9621 3162.5979 23.1686 3187.1027 3.5521 3193.4590 1.5344 3202.6688 20.6351 3212.1914 23.4841 3218.6845 5.9850 3573.4420 31.5960 > 1.04271 GHz 0.49196 GHz 0.36990 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$