NIST 08031215023D 1 1.00000 -504.26872 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 29 28 0 0 0 0 0 0 0 0999 V2000 120.6535 0.0374 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 121.3928 1.3517 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 122.8380 1.1491 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 119.9797 3.8726 -2.1006 O 0 0 0 0 0 0 0 0 0 0 0 0 120.5315 3.3983 -1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 120.6617 2.0457 -1.0696 O 0 0 0 0 0 0 0 0 0 0 0 0 121.0540 4.2447 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 120.8794 5.7452 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 121.3834 6.6037 0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 121.2121 8.1091 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 121.7115 8.9684 1.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 119.6211 0.2243 0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 120.6324 -0.5521 -0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 121.1517 -0.5507 0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 121.3677 1.9406 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 123.3420 2.1065 -0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 123.4026 0.5975 0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 122.8648 0.5798 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 120.5222 3.9519 0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 122.1112 4.0096 0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 121.4072 6.0166 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 119.8204 5.9538 -0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 120.8506 6.3230 1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 122.4462 6.3867 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 121.7461 8.3902 -0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 120.1511 8.3255 0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 121.5769 10.0366 1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 121.1700 8.7357 2.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 122.7785 8.7978 2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 6 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 1 12 1 0 1 13 1 0 1 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 3 18 1 0 7 19 1 0 7 20 1 0 8 21 1 0 8 22 1 0 9 23 1 0 9 24 1 0 10 25 1 0 10 26 1 0 11 27 1 0 11 28 1 0 11 29 1 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. > 2012-08-03 > 2311-46-8 > B3LYP/6-31G* > 4.1254 debye > -504.268724632 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 40.6639 0.1965 56.2823 0.5853 69.7820 1.4699 76.1333 0.7789 83.2278 0.1755 138.0494 0.0174 148.5646 1.5520 171.9913 0.1805 220.2094 0.0132 234.4362 4.0913 247.3032 0.0192 249.5952 0.1133 315.3268 0.9881 337.5405 0.9129 406.2328 2.1788 428.7953 3.4743 465.1070 0.8708 546.9469 18.5974 550.0155 4.0834 620.3977 2.3021 739.7069 4.9242 774.7987 0.4195 807.5507 3.2901 868.7678 4.1503 889.7398 0.0620 916.2404 2.1040 946.2001 0.4521 958.2295 0.1555 986.0769 0.5698 1008.6192 22.4835 1026.6398 8.7477 1067.6585 7.2638 1073.1814 2.4337 1136.6337 70.5986 1140.3196 1.1296 1151.3093 126.9599 1164.8570 15.4677 1196.5402 115.1454 1227.3533 160.6363 1242.1451 0.0306 1288.9383 61.0244 1309.4366 0.1674 1343.1092 0.4565 1348.7138 1.5121 1360.9119 78.6191 1383.3021 8.7927 1397.5359 5.1906 1413.0110 35.8225 1426.9279 13.2722 1433.2608 15.7800 1441.4305 1.1232 1447.8721 10.8422 1494.4197 4.7872 1510.3315 0.6963 1514.7792 0.9464 1517.0308 1.0799 1519.0646 0.6347 1524.1023 4.5152 1529.5021 6.0193 1531.0205 1.8774 1539.1110 4.1369 1542.6928 3.7984 1836.2873 286.1786 3008.8366 14.5830 3029.9191 30.5571 3030.6383 18.2205 3034.3286 7.6823 3041.4629 37.6863 3055.3980 13.1699 3061.1166 35.3517 3061.2892 8.2049 3063.0506 27.9619 3066.4459 2.1621 3081.1536 16.5670 3102.6416 2.2280 3106.7573 102.5687 3112.4097 43.4563 3124.9516 21.8197 3130.6400 14.9186 3135.7773 32.0555 3140.5711 35.8766 > 2.21992 GHz 0.36224 GHz 0.33421 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$