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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for CH2C(CH3)CH3 (1-Propene, 2-methyl-)

B3LYP/CEP-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3030 41 A1 2989  
2 A1 3013 72 A1 2941  
3 A1 2923 12 A1 2911  
4 A1 1668 7 A1 1661  
5 A1 1447 -23 A1 1470  
6 A1 1389 -27 A1 1416  
7 A1 1358 -8 A1 1366  
8 A1 1031 -33 A1 1064  
9 A1 781 -20 A1 801  
10 A1 345 -38 A1 383  
11 A2 2967 -3 A2 2970  
12 A2 1421 -38 A2 1459  
13 A2 975 -101 A2 1076  
14 A2 667   A2   assignment questionable (listed as 981)
15 A2 161 -32 A2 193  
16 B1 2969 24 B1 2945  
17 B1 1436 -8 B1 1444  
18 B1 1045 -34 B1 1079  
19 B1 877 -13 B1 890  
20 B1 387 -42 B1 429  
21 B1 197 1 B1 196  
22 B2 3094 8 B2 3086  
23 B2 3010 30 B2 2980  
24 B2 2920 27 B2 2893  
25 B2 1432 -26 B2 1458  
26 B2 1366 -15 B2 1381  
27 B2 1239 -43 B2 1282  
28 B2 929 -114 B2 1043  
29 B2 915 -59 B2 974  
30 B2 399 -31 B2 430  
The calculated vibrational frequencies were scaled by 0.9657

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.