NIST 08031215073D 1 1.00000 -539.88400 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 27 0 0 0 0 0 0 0 0999 V2000 2.4864 2.0279 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0331 0.7505 -0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4873 -0.5200 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9941 -0.5797 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3854 -1.6326 0.2098 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0345 1.9870 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2901 0.7240 0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0775 1.5564 -0.6466 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8885 0.6139 1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6997 2.8472 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.7435 -2.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9329 1.1834 -3.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6468 0.2291 -2.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0731 2.2008 0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 2.8997 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 0.7607 -0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7754 -1.4320 -0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9521 -0.5839 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3752 1.5872 1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6099 -0.1072 1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5705 0.2633 2.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8904 1.2091 -4.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8549 1.5402 -2.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7742 0.8276 -2.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7520 0.2379 -4.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -0.8029 -2.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 8 7 1 0 6 8 1 0 1 6 1 0 2 1 1 0 3 2 1 0 4 3 1 0 7 9 1 0 7 4 1 0 6 10 1 0 2 11 1 0 4 5 2 0 11 12 2 0 7 6 1 0 11 13 1 0 1 14 1 0 1 15 1 0 2 16 1 0 3 17 1 0 3 18 1 0 9 19 1 0 9 20 1 0 9 21 1 0 12 22 1 0 12 23 1 0 13 24 1 0 13 25 1 0 13 26 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 > 35178-55-3 > B3LYP/6-31G* > 3.2647 debye > -539.883998730 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 29.0495 0.2416 62.2785 2.9450 105.2810 0.7023 168.3234 2.2775 203.9999 0.9004 224.1922 1.1032 243.9682 1.8607 258.3548 1.0979 281.4502 1.1783 299.2701 1.4988 326.2657 0.6417 370.7908 1.0810 441.1335 4.0938 468.9836 20.6847 513.9520 6.0389 547.0122 7.0732 556.7485 7.8429 618.7080 1.2981 672.8968 1.7003 708.2200 2.8995 743.7307 0.0977 776.7183 3.8678 825.9893 1.4500 865.5481 16.1676 890.2475 4.4893 921.1553 11.9841 926.1415 35.7367 958.5774 2.5125 989.4911 4.2879 1024.8387 10.5878 1045.4175 7.8168 1065.4360 7.2386 1088.9223 7.0224 1090.2093 9.5973 1110.5513 9.7520 1136.0366 51.1737 1145.9710 9.4394 1220.5988 2.3165 1250.0595 2.5475 1274.1025 0.4543 1315.1692 6.0483 1341.0623 0.1622 1350.7952 19.7860 1363.2756 1.5467 1389.5869 2.8089 1397.7443 3.1000 1438.3048 6.6309 1445.1999 12.5402 1477.3999 1.8457 1481.4186 0.9909 1485.5339 13.9848 1504.9856 6.6278 1510.3914 10.9432 1513.0696 5.2054 1525.8062 6.1395 1535.2692 21.1905 1722.7222 11.5321 1805.8702 157.4352 3007.1091 13.1296 3029.4996 15.7533 3045.4551 19.3590 3056.3343 29.5160 3063.2880 14.4539 3085.3301 16.8155 3108.4747 27.7615 3112.1636 42.5091 3116.7532 5.8226 3131.4286 14.2633 3143.5300 5.9425 3152.6114 9.3619 3153.4643 11.8474 3229.3962 20.7934 > 1.61110 GHz 0.73364 GHz 0.65508 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$