NIST 08031416033D 1 1.00000 -613.96044 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 6.4310 1.8239 -0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9464 0.5748 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 -0.4867 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6953 -0.2940 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1675 0.9657 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0511 2.0171 -0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6809 1.1036 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0755 2.4587 -0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9608 0.1452 -0.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5453 2.4605 -0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0393 3.8309 -1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6803 -1.6743 0.2808 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2885 0.3803 -0.2694 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1247 2.6302 -0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9998 -1.1013 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6716 2.9977 -0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4579 3.2097 -0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 2.7645 -1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1878 1.7031 -1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1860 2.1394 0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1348 3.8059 -1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2793 4.5998 -0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2784 4.1579 -2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0100 -2.3505 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4400 -0.5481 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 5 7 1 0 7 8 1 0 7 9 2 0 8 10 1 0 10 11 1 0 3 12 1 0 2 13 1 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 2 0 1 14 1 0 4 15 1 0 6 16 1 0 8 17 1 0 8 18 1 0 10 19 1 0 10 20 1 0 11 21 1 0 11 22 1 0 11 23 1 0 12 24 1 0 13 25 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. > 2014-08-03 > 17386-89-9 > B3LYP/6-31G* > 1.0754 debye > -613.960440490 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 37.2328 0.9988 63.6737 0.4024 96.9068 2.5728 98.7512 0.6762 121.0285 0.6575 216.2079 2.7395 226.4685 10.7991 249.7316 0.0850 256.3469 164.7637 272.1816 5.3818 314.6920 3.9701 331.8937 6.8440 370.1912 2.2986 412.2797 1.6072 454.6628 4.8812 482.6675 74.0424 531.0037 0.1002 535.2970 6.1829 590.3400 7.6932 632.2968 16.4574 634.0261 4.3904 702.7598 0.0455 758.1481 12.8008 770.5531 24.4920 803.0615 17.1788 828.4966 17.4919 888.6340 8.0749 894.5726 37.5693 911.9511 11.2999 935.5326 8.7516 941.8799 0.4178 1045.2375 19.8390 1057.2415 5.5265 1115.8459 0.1941 1130.9799 10.5040 1144.0821 56.0935 1183.5181 180.9145 1196.9736 104.7621 1228.8590 168.6666 1262.9662 0.0586 1301.5338 13.2610 1323.9329 266.3398 1337.1733 2.1607 1340.5610 112.2590 1369.0037 4.0596 1413.8651 30.5292 1439.2921 29.3760 1443.7534 0.8586 1489.1299 42.2510 1491.3270 185.1722 1516.9803 3.5666 1530.9810 5.9911 1537.2023 3.5976 1573.6364 72.4450 1657.3623 17.5514 1665.2227 131.4318 1759.6684 145.3324 3021.9602 18.8087 3039.9914 31.2915 3050.8713 8.8830 3064.4285 17.7551 3087.7238 0.8904 3112.4626 64.2712 3113.1295 45.0273 3198.4692 7.2645 3211.3846 7.1185 3225.8463 6.7125 3704.8527 111.2169 3769.3655 65.4697 > 2.15640 GHz 0.34750 GHz 0.30094 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$