1,3-Propanediol, 2-methyl-2-propyl- NIST 06201314153D 1 1.00000 -426.80387 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 24 0 0 0 0 0 0 0 0999 V2000 1.6019 1.5784 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1399 1.3731 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3779 -0.1487 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7609 1.8670 -1.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8281 2.0497 1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0731 3.0211 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7780 -0.4225 0.0276 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7600 3.2819 -1.5745 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 3.0680 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2044 1.0428 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1705 1.0740 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 -0.5392 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8930 -0.6370 -0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1786 1.4670 -2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7804 1.4687 -1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3772 1.7197 2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8916 1.7930 1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7300 3.1394 1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4764 3.5833 -0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4384 3.5244 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8926 -1.3837 0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4216 3.6541 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8257 4.1001 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8837 2.5301 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8633 2.6075 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 4 1 0 2 5 1 0 3 7 1 0 4 8 1 0 6 9 1 0 1 10 1 0 1 11 1 0 3 12 1 0 3 13 1 0 4 14 1 0 4 15 1 0 5 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 8 22 1 0 9 23 1 0 9 24 1 0 9 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. > 2013-06-20 > 78-26-2 > 1,3-Propanediol, 2-methyl-2-propyl- 2-Methyl-2-propyl-1,3-propanediol Nsc 26233 > B3LYP/6-31G* > 2.1787 debye > -426.803873920 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 59.3507 1.6962 88.2159 0.3214 116.3066 4.5417 135.6916 4.4699 153.7827 2.7155 223.0064 32.6262 232.1541 12.3509 244.4282 59.8551 249.6514 26.7020 293.6018 9.0477 311.1616 7.8061 319.0734 95.9232 346.8903 0.6129 369.3759 11.3629 408.7940 13.7039 491.0203 5.6110 604.6974 10.7485 758.1223 2.5272 761.1403 6.3507 868.0445 1.8518 888.6430 2.2306 918.2878 6.4388 946.5338 17.3133 971.0696 10.3451 998.0856 9.6780 1052.6072 5.4176 1068.6804 34.7322 1079.8283 75.5262 1108.6161 43.9863 1124.7535 11.3316 1150.0688 13.4130 1201.9152 12.5303 1228.9278 18.9156 1242.0174 32.1251 1280.4436 0.3741 1315.0259 12.1391 1332.6595 2.1779 1342.8448 0.0887 1379.3171 2.8356 1407.5294 4.7664 1419.6521 17.7177 1425.3521 16.3860 1437.0803 5.8061 1442.8999 5.1684 1471.8899 2.6304 1510.8236 0.5968 1526.6461 0.5844 1528.0576 5.8774 1528.7513 6.6679 1535.9435 3.5422 1541.0851 2.9083 1544.8331 1.3796 1550.5277 5.1449 2979.0154 35.7758 2998.9515 48.7680 3010.6200 35.5871 3030.3369 34.9008 3036.8144 41.1258 3041.7175 47.5814 3049.0921 12.3164 3054.0473 45.5826 3091.3448 36.1620 3091.7007 21.3613 3108.8699 38.5951 3112.3695 37.4155 3124.2304 37.5707 3133.2588 21.9751 3756.6993 13.8064 3761.2420 17.6150 > 2.19880 GHz 0.96663 GHz 0.81152 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$