NIST 08011214483D 1 1.00000 -465.86936 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 28 0 0 0 0 0 0 0 0999 V2000 3.0653 2.4056 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5546 2.7864 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8764 2.2466 -1.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7422 3.3336 -1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2912 0.8480 -1.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5636 3.2776 -2.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 0.5577 -0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7675 1.4844 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 1.3094 0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 4.7646 -1.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2979 -0.1714 -1.8109 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7314 3.2292 0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3561 1.5215 0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2009 3.4871 0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7289 2.4441 -2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9361 0.8114 -2.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 2.3076 -2.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1847 4.0365 -2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 3.4989 -3.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6631 -0.4134 -0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1394 2.0745 0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8361 0.3256 0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0224 1.4246 1.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6359 5.0256 -2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 5.4849 -1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1564 4.9106 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5708 -0.2559 -0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 1 3 1 0 8 2 1 0 4 2 1 0 3 4 1 0 3 5 1 0 4 10 1 0 4 6 1 0 5 11 1 0 5 7 1 0 7 8 2 0 8 9 1 0 1 12 1 0 1 13 1 0 2 14 1 0 3 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 6 19 1 0 7 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 11 27 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. > 2012-08-01 > 18881-04-4 > B3LYP/6-31G* > 2.1195 debye > -465.869358615 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 125.8878 0.7257 150.3096 1.3062 187.8345 0.0472 194.6997 0.0220 200.5482 0.4814 231.1928 1.6893 240.9754 0.7832 288.8082 0.2138 305.0098 10.5062 336.8028 82.9965 394.5511 0.6754 409.5935 4.4282 454.9642 0.4482 475.1267 3.1691 489.4923 2.8155 510.1760 0.9646 582.0931 1.8426 615.5124 3.5245 728.3889 1.8724 782.0131 2.3250 845.6703 4.8873 849.1672 3.7616 869.5141 10.7924 910.8442 0.2945 940.5248 9.7815 953.2470 4.5223 963.5876 3.8410 987.8617 2.3597 1031.0351 6.4080 1032.8612 32.8765 1054.3330 97.1176 1067.3688 1.3326 1077.6045 0.3918 1095.1227 3.9787 1118.3452 4.2862 1148.4384 2.8002 1165.5894 9.4224 1206.3237 4.9484 1221.8936 3.2835 1245.5662 6.0431 1257.8584 7.1821 1267.5223 19.6487 1289.7650 1.5985 1301.2604 2.9114 1344.7754 4.5126 1371.1237 2.8745 1374.2386 6.7514 1428.0825 7.7848 1436.4321 68.4374 1441.9894 7.8532 1448.0951 5.5833 1507.2224 7.7055 1513.4244 3.8003 1517.3455 5.6872 1520.4265 1.6680 1529.1436 1.4673 1544.9486 9.1095 1546.4094 4.3002 1724.0934 6.6781 3026.4731 27.7897 3038.1001 12.1106 3044.7097 47.2130 3048.9475 38.3640 3069.4446 32.8338 3071.3931 21.0825 3077.3004 67.4295 3082.7656 24.0761 3091.2510 3.6046 3099.6216 52.9752 3121.8181 21.0404 3124.2323 29.1678 3143.1093 42.3828 3146.4398 22.8809 3173.5924 21.0776 3731.1191 5.7018 > 1.32247 GHz 1.14178 GHz 0.84520 GHz > Gaussian 09, Revision C.01 > Daniel Du $$$$