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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 3011 22 A1 2989  
2 A1 2998 57 A1 2941  
3 A1 2905 -6 A1 2911  
4 A1 1669 8 A1 1661  
5 A1 1452 -18 A1 1470  
6 A1 1391 -25 A1 1416  
7 A1 1361 -5 A1 1366  
8 A1 1042 -22 A1 1064  
9 A1 795 -6 A1 801  
10 A1 361 -22 A1 383  
11 A2 2950 -20 A2 2970  
12 A2 1421 -38 A2 1459  
13 A2 983 -93 A2 1076  
14 A2 674   A2   assignment questionable (listed as 981)
15 A2 155 -38 A2 193  
16 B1 2953 8 B1 2945  
17 B1 1441 -3 B1 1444  
18 B1 1063 -16 B1 1079  
19 B1 872 -18 B1 890  
20 B1 420 -9 B1 429  
21 B1 198 2 B1 196  
22 B2 3089 3 B2 3086  
23 B2 2997 17 B2 2980  
24 B2 2900 7 B2 2893  
25 B2 1435 -23 B2 1458  
26 B2 1364 -17 B2 1381  
27 B2 1255 -27 B2 1282  
28 B2 950 -93 B2 1043  
29 B2 926 -48 B2 974  
30 B2 419 -11 B2 430  
The calculated vibrational frequencies were scaled by 0.9544

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.