NIST 07071505273D 1 1.00000 -708.64200 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 30 0 0 0 0 0 0 0 0999 V2000 6.8799 3.3916 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0614 2.9719 -1.1232 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4211 1.7468 -0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5358 4.5130 -0.4934 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9592 2.8576 0.9940 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1723 0.5568 -0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0358 1.7210 -0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4952 5.1929 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5185 0.7015 -1.1346 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4899 -0.6616 -0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3617 0.4994 -0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4167 -0.3225 -0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0946 -0.6852 -0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7884 0.0710 -1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3760 -0.4091 0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4174 4.7965 -1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5005 2.6655 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4228 4.7577 1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5223 5.0669 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2717 6.2641 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0420 -1.5949 -0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2777 0.4796 -0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1288 -1.2858 -1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5846 -1.6426 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5352 -0.6789 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7681 0.1518 -2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0936 1.0382 -0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0955 -1.1557 1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3822 -0.6939 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6215 0.5645 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 11 7 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 15 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 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 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 > 114-26-1 > B3LYP/6-31G* > 1.9607 debye > -708.641998229 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 36.4305 0.4984 50.8312 0.5918 54.0166 10.7516 68.6641 0.7307 75.2084 0.6028 91.8172 3.2158 119.4463 4.5956 152.8716 1.8171 189.9145 0.3560 216.1321 0.1814 245.9677 0.0878 262.5856 2.5835 279.0660 0.3363 310.4986 1.1099 346.5605 17.0380 374.2969 5.2948 413.2229 4.4079 460.6892 11.5576 469.0399 82.4974 478.1731 16.3184 519.9974 0.6246 561.1074 0.2121 603.7584 0.7545 628.9239 1.3925 691.2022 0.2191 743.5567 6.2650 752.5870 27.0170 769.1187 31.9828 790.0814 14.5564 838.7865 3.1388 859.4223 0.9542 877.7125 7.4077 926.6577 1.7932 947.6996 1.0293 952.7052 34.3923 962.8691 0.1865 963.3658 0.5012 979.0939 51.8634 1070.6785 9.0267 1123.5919 7.0310 1144.4866 52.1714 1159.2986 133.1057 1165.9175 8.3142 1171.0229 9.6918 1186.4593 68.2068 1191.8753 9.6610 1213.7165 22.6541 1228.9692 363.0473 1255.0653 131.3766 1301.9795 190.5894 1313.9053 139.3427 1356.1902 23.5458 1385.8457 7.2923 1401.2386 10.1058 1432.1775 15.3055 1446.7266 19.7908 1468.8822 16.3514 1500.6277 25.8601 1510.3805 0.6234 1516.0417 1.1038 1522.8144 117.9447 1524.2900 31.6959 1528.1260 34.6875 1539.6753 12.1778 1548.7883 169.8783 1583.6230 176.7433 1642.8129 3.7997 1662.8622 40.4024 1843.3034 304.9350 3026.8937 35.0916 3042.2307 71.7209 3057.8877 15.3145 3063.0205 17.7490 3095.6809 38.1949 3129.3543 4.8529 3134.5184 44.6981 3136.4148 24.7809 3148.2241 15.9244 3175.1886 2.0316 3189.7754 3.1459 3204.7191 18.4622 3217.1534 22.7256 3222.4349 6.9524 3641.1227 35.3049 > 0.71653 GHz 0.52330 GHz 0.34289 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$