NIST 07011519503D 1 1.00000 -503.04978 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 26 0 0 0 0 0 0 0 0999 V2000 1.2029 1.6665 6.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0299 2.6743 5.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0873 2.3802 4.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0356 3.2569 3.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4439 1.4935 3.4771 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4851 2.7457 3.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1448 2.0893 2.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0638 2.8564 4.3593 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1807 3.1021 0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5787 1.6700 2.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3172 0.8465 1.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1814 1.9377 7.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6226 0.6596 6.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1739 1.6245 5.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6282 3.6934 5.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0663 2.7384 5.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0314 4.2817 3.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6779 3.2539 2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1797 3.3906 0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6971 2.6510 0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7256 4.0125 1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5863 0.9697 3.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0522 1.1845 1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1859 2.5341 2.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7431 0.4051 0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 1.0833 1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3420 0.0849 2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 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. > 2015-07-01 > 20734-29-6 > B3LYP/6-31G* > 1.8351 debye > -503.049777520 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 34.8963 2.1886 46.3016 0.2390 72.5780 5.3506 85.8826 3.0643 151.3614 1.8353 186.5742 0.0725 210.5454 0.5461 212.2218 0.0780 221.8498 0.1571 249.3465 0.6606 262.1432 8.6277 276.2181 1.5289 331.7892 1.1752 351.8478 4.4045 376.0671 0.2961 409.9521 3.0940 458.7892 2.4118 495.5876 1.3746 573.0782 4.3684 589.2113 10.6584 664.2740 6.0582 741.6876 2.1660 776.1582 2.5957 830.2918 3.3320 863.2866 1.9835 936.4245 22.3861 947.4362 6.8446 954.9803 4.8449 976.6929 0.1205 999.8950 9.1629 1012.8643 29.9043 1047.5480 0.2453 1073.2488 1.3672 1104.4535 8.4588 1109.1165 102.2262 1135.3796 110.0400 1220.0802 39.9876 1241.2150 6.3986 1253.7725 1.4706 1268.4407 20.0717 1300.4092 5.5834 1319.4897 36.3473 1398.4078 34.3386 1427.4170 5.2861 1432.8923 5.2208 1442.8946 5.2675 1461.5739 4.3307 1487.2193 11.2781 1497.3907 8.3148 1509.1191 0.7477 1511.8591 0.3341 1515.6273 1.0946 1525.0589 5.5850 1529.5110 8.7182 1531.2266 4.7381 1537.1447 13.4767 1545.5536 24.4860 1779.9927 213.0012 1810.8102 56.4594 3025.0299 12.7242 3048.6480 22.2880 3052.7154 13.0108 3060.7199 24.3285 3065.5830 23.6942 3070.3662 0.6353 3081.4467 3.3405 3114.3768 10.5686 3117.5608 14.1616 3124.2126 25.6192 3127.3733 37.7080 3133.3987 23.7011 3138.3829 15.6232 3139.6700 18.4752 3139.9816 27.9504 3165.2825 10.9596 > 2.00162 GHz 0.60812 GHz 0.56368 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$