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

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

mPW1PW91/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3018 29 A1 2989  
2 A1 3006 65 A1 2941  
3 A1 2909 -2 A1 2911  
4 A1 1667 6 A1 1661  
5 A1 1436 -34 A1 1470  
6 A1 1380 -36 A1 1416  
7 A1 1347 -19 A1 1366  
8 A1 1036 -28 A1 1064  
9 A1 795 -6 A1 801  
10 A1 361 -22 A1 383  
11 A2 2957 -13 A2 2970  
12 A2 1407 -52 A2 1459  
13 A2 976 -100 A2 1076  
14 A2 675   A2   assignment questionable (listed as 981)
15 A2 156 -37 A2 193  
16 B1 2959 14 B1 2945  
17 B1 1426 -18 B1 1444  
18 B1 1057 -22 B1 1079  
19 B1 883 -7 B1 890  
20 B1 423 -6 B1 429  
21 B1 198 2 B1 196  
22 B2 3099 13 B2 3086  
23 B2 3004 24 B2 2980  
24 B2 2904 11 B2 2893  
25 B2 1419 -39 B2 1458  
26 B2 1352 -29 B2 1381  
27 B2 1250 -32 B2 1282  
28 B2 945 -98 B2 1043  
29 B2 921 -53 B2 974  
30 B2 418 -12 B2 430  
The calculated vibrational frequencies were scaled by 0.9567

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.