NIST 08031215023D 1 1.00000 -390.67718 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 26 0 0 0 0 0 0 0 0999 V2000 1.1430 1.7069 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3248 3.2112 0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4493 0.9907 0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 1.4163 -1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6204 3.7710 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7269 3.0093 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6334 1.6015 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0614 3.5276 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6273 -0.0916 -1.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7337 2.0171 -1.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3679 1.3150 0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4726 3.7905 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3196 3.3421 1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 -0.0542 0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3764 1.8838 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6574 4.8234 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5617 1.0564 0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0100 4.5888 -0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8289 3.4090 0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4187 2.9760 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2621 -0.2769 -2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6206 -0.5433 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0441 -0.6192 -0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0567 1.7861 -2.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7536 3.1061 -1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4834 1.5987 -0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 1 1 0 1 4 1 0 2 5 1 0 7 3 2 0 4 9 1 0 4 10 1 0 5 6 2 0 6 7 1 0 6 8 1 0 1 11 1 0 2 12 1 0 2 13 1 0 3 14 1 0 4 15 1 0 5 16 1 0 7 17 1 0 8 18 1 0 8 19 1 0 8 20 1 0 9 21 1 0 9 22 1 0 9 23 1 0 10 24 1 0 10 25 1 0 10 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 > 2243-33-6 > B3LYP/6-31G* > 0.0574 debye > -390.677177933 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 42.2996 0.0111 73.4303 0.0848 161.7778 0.2748 193.4449 0.2562 216.7737 0.6189 228.2080 1.2798 246.5850 0.1367 306.8549 1.0004 324.5982 0.3943 362.5757 0.5919 378.5758 0.8708 411.2363 0.4181 425.1128 3.9033 532.7920 1.8593 586.1689 2.2299 607.7120 1.5371 716.4211 4.5875 768.4048 15.8322 809.3722 8.1069 819.7771 8.8024 864.6643 0.4977 907.0256 2.4481 937.2417 0.6070 949.6167 1.4063 959.5829 4.6322 978.5229 0.4090 992.2429 0.3394 1011.5766 5.5188 1053.5875 1.2791 1081.8881 3.4146 1110.7160 2.0656 1136.4073 6.2978 1148.7345 1.6257 1190.2817 10.5680 1199.9322 2.6155 1210.1993 1.1076 1257.4189 3.7203 1305.6863 3.7527 1321.2711 3.1985 1353.4016 0.9155 1370.4219 1.3973 1380.5216 0.6074 1396.1142 1.7833 1428.3042 6.4369 1443.7660 0.4849 1446.4659 2.9467 1448.4927 2.7666 1501.0475 2.9037 1509.7349 5.7186 1518.1911 1.3938 1523.2265 6.0153 1527.2512 4.2791 1534.7233 2.2514 1546.3304 8.9912 1665.7412 0.4203 1736.9306 4.0375 2984.3507 33.4150 3015.7526 24.0112 3029.7274 39.7642 3033.3543 9.3832 3035.8262 17.2905 3043.7439 55.1799 3075.5312 25.4450 3090.9392 28.2359 3096.2653 2.0310 3103.9035 74.5268 3121.6902 28.1185 3121.9419 25.1958 3123.7306 35.7833 3159.2149 11.4011 3168.0866 28.7788 3186.6986 28.4763 > 2.30007 GHz 0.86300 GHz 0.76502 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$