NIST 08061403253D 1 1.00000 -774.62991 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 42 42 0 0 0 0 0 0 0 0999 V2000 6.7882 2.9766 -0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8422 3.7442 -1.6030 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5628 3.2157 0.4272 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9484 1.7370 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5277 -1.8305 -1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3680 -0.5875 -0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9741 0.6292 -1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5710 -0.6192 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1587 2.8535 1.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2588 4.0904 2.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9030 3.7949 4.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9851 5.0358 5.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6281 4.7550 6.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7004 5.9988 7.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3418 5.7226 8.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4120 6.9714 9.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3510 0.5267 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7574 1.7706 -1.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8215 -2.6149 -0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4634 -1.6180 -1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6319 -2.2404 -2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0452 0.6767 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9038 -1.5540 0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1395 2.4548 1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8312 2.0645 2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2784 4.4902 2.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5921 4.8642 2.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8873 3.3755 4.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5750 3.0174 4.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0002 5.4556 4.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3144 5.8127 4.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6151 4.3290 6.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3027 3.9819 6.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7133 6.4255 7.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0263 6.7721 6.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3305 5.2942 8.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0173 4.9525 9.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1518 6.7414 10.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4205 7.4030 9.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7206 7.7465 9.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2867 0.4702 0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4624 2.7018 -1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 3 9 1 0 5 6 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 4 17 1 0 17 8 2 0 8 6 1 0 6 7 2 0 7 18 1 0 4 18 2 0 5 19 1 0 5 20 1 0 5 21 1 0 7 22 1 0 8 23 1 0 9 24 1 0 9 25 1 0 10 26 1 0 10 27 1 0 11 28 1 0 11 29 1 0 12 30 1 0 12 31 1 0 13 32 1 0 13 33 1 0 14 34 1 0 14 35 1 0 15 36 1 0 15 37 1 0 16 38 1 0 16 39 1 0 16 40 1 0 17 41 1 0 18 42 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. > 2014-08-06 > 69199-34-4 > B3LYP/6-31G* > 4.7040 debye > -774.629910045 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 15.8354 0.3403 23.7149 0.9021 32.8282 0.2255 34.1336 0.2986 44.6397 0.0618 60.6971 0.4370 73.0906 0.9059 90.9875 0.7342 98.2791 0.4758 112.3048 0.1666 142.5981 1.4289 156.7015 0.1946 159.6306 0.4777 171.1566 1.5245 195.3014 0.8284 236.4620 0.7302 249.3275 0.0003 276.2849 2.6721 306.8920 1.0186 350.5974 1.4653 364.1045 1.8225 385.1084 3.2192 420.2577 0.1640 454.2102 1.5333 475.2242 1.8031 499.5790 4.9973 575.1138 0.8569 594.9459 18.4999 652.9160 1.1454 703.3729 3.2604 720.4376 13.1822 738.9739 4.6931 745.3218 0.1452 764.6065 27.1861 768.2432 2.6141 813.7559 0.3231 825.4150 1.0221 854.2343 15.6944 863.5076 3.2495 884.6856 1.0691 905.2968 1.5085 967.0559 2.5670 973.1556 0.8366 980.6502 0.3452 1003.1516 5.0091 1011.1303 18.8834 1020.1541 3.3544 1031.1752 14.9235 1043.8780 5.7248 1047.6828 4.3226 1053.6818 5.4759 1071.7311 2.5067 1074.8593 12.8623 1075.2320 0.5808 1089.3936 5.3905 1127.4959 296.2008 1151.3292 1.0031 1151.8709 2.0211 1205.8462 14.9356 1218.3648 31.8581 1235.1384 9.8727 1241.1680 9.9631 1254.1767 1.1721 1273.8389 98.4488 1295.2719 376.0771 1304.3509 13.3235 1320.6656 36.8424 1340.6984 1.8193 1345.1298 1.9724 1346.4938 6.9095 1351.8778 0.1904 1353.5895 1.3790 1355.3033 1.7312 1357.3363 1.1432 1397.8499 2.2186 1423.9443 0.8256 1428.0790 0.1634 1440.5908 7.2211 1442.1749 0.6456 1442.4015 0.0377 1453.4179 9.1372 1514.2434 0.0819 1514.5949 0.1355 1515.5951 5.8192 1518.3096 0.4216 1521.5695 1.3492 1522.0313 9.6453 1528.4440 1.5946 1530.0460 5.7990 1536.0568 0.3023 1542.5366 3.1763 1546.3304 2.2067 1558.8870 1.6276 1624.7083 2.3395 1670.1127 40.7860 1812.5982 319.9813 3011.0524 0.8646 3013.8359 2.6017 3015.2813 0.7203 3023.6591 5.4348 3029.3658 115.6979 3032.9630 0.1102 3037.4919 1.6560 3041.8709 42.6242 3044.8830 26.4131 3045.4858 3.3911 3046.1894 0.2628 3054.0107 64.2700 3061.4441 0.1906 3074.2292 91.1335 3087.7727 33.6681 3100.3389 17.4237 3106.6573 66.8695 3111.2153 44.1448 3116.1478 54.8733 3128.9872 15.5370 3183.1518 15.2289 3184.2742 14.5621 3211.2857 12.0348 3221.3509 3.3294 > 0.77288 GHz 0.10305 GHz 0.09519 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$