NIST 07071510073D 1 1.00000 -769.80613 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 34 35 0 0 0 0 0 0 0 0999 V2000 6.1683 2.0400 -0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8472 0.9991 -1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9190 1.7675 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7443 3.4396 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3641 0.4894 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0515 -0.5396 -0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2961 -0.2813 -1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2058 4.2957 -1.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0437 10.0237 -4.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7353 9.2089 -3.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 10.4116 -3.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1160 9.9798 -2.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8081 9.1684 -1.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1275 8.7773 -2.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8822 7.8954 -1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2149 6.5365 -0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2602 6.3131 -0.1918 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7970 5.6163 -1.7063 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8207 1.1923 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3819 2.5646 0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4842 3.9302 0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8381 3.4070 -0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3966 0.2959 0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6218 -1.5365 -0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8409 -1.0772 -1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4804 3.8689 -2.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1191 4.3902 -1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5312 10.3530 -5.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7571 8.9078 -3.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1925 11.0461 -4.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0937 10.2760 -2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3253 8.8231 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9166 7.7628 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8855 8.3551 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 7 2 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 8 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 3 1 0 0 0 0 5 23 1 0 0 0 0 6 5 2 0 0 0 0 6 24 1 0 0 0 0 7 6 1 0 0 0 0 7 25 1 0 0 0 0 8 18 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 28 1 0 0 0 0 10 14 2 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 11 1 0 0 0 0 12 31 1 0 0 0 0 13 12 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 13 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 18 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. > 2015-07-07 > 102-20-5 > B3LYP/6-31G* > 1.4694 debye > -769.806130166 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 13.6124 0.4960 23.2623 0.1371 25.1592 0.0157 40.7590 0.4490 42.5426 0.6671 78.7669 0.3027 103.8046 1.6080 120.7100 1.7609 199.6611 0.8878 274.7668 2.1839 277.6374 2.7001 319.5572 6.2468 341.1689 4.9507 354.8419 4.9407 416.8140 0.1742 417.9499 0.0121 445.5071 9.9580 480.3723 1.7557 512.0537 9.4895 536.1050 13.2626 600.4044 0.7613 634.0954 0.2630 636.6471 0.0699 657.7622 10.0456 711.0998 13.6251 716.7038 23.0194 741.5291 36.1272 767.1992 24.3826 769.2871 9.0860 797.5677 0.9129 836.1479 3.1925 853.8802 5.8829 862.0298 0.3921 862.9934 0.2372 881.5298 6.0490 925.3641 1.5664 934.5693 2.0692 963.3666 1.1398 968.1807 0.0556 970.0588 0.4695 995.8534 0.1924 996.8834 0.9006 1018.2739 3.0752 1018.6806 0.4392 1033.3057 87.6821 1055.4605 20.8688 1059.0281 1.4330 1059.3687 4.5602 1061.1723 3.8687 1112.8884 13.9546 1127.4086 5.2665 1164.9437 223.5428 1192.9467 0.0248 1192.9668 0.1314 1214.1527 0.1681 1215.8420 2.1973 1220.2169 1.5706 1231.2161 0.7254 1253.0080 4.0013 1290.2055 308.8367 1326.7601 14.1298 1333.9453 53.5167 1342.9528 22.5522 1361.8119 0.1825 1364.8115 18.9064 1371.9308 0.2461 1377.9203 47.0643 1432.0746 5.8861 1500.1504 6.6754 1502.3583 5.6812 1506.4029 6.8711 1512.1408 10.0210 1528.7736 4.5989 1546.3071 14.9446 1547.2558 10.3994 1644.3066 1.1963 1645.3355 1.3692 1663.7636 6.6539 1666.0055 3.9468 1812.5783 155.4641 3062.2081 15.5170 3076.8179 10.9319 3096.7964 24.3701 3109.3734 7.3454 3134.9251 6.5613 3155.8867 11.2376 3171.7655 9.6847 3178.0178 3.6384 3178.3965 5.0651 3185.6634 1.1353 3187.9219 8.2591 3195.2381 24.9022 3196.9189 38.2492 3204.4973 26.6829 3208.8066 22.8314 3211.8061 14.0155 > 1.27179 GHz 0.13640 GHz 0.13398 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$