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

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

HF/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2977 -12 A1 2989  
2 A1 2946 5 A1 2941  
3 A1 2870 -41 A1 2911  
4 A1 1688 27 A1 1661  
5 A1 1480 10 A1 1470  
6 A1 1427 11 A1 1416  
7 A1 1397 31 A1 1366  
8 A1 1067 3 A1 1064  
9 A1 777 -24 A1 801  
10 A1 365 -18 A1 383  
11 A2 2900 -70 A2 2970  
12 A2 1452 -7 A2 1459  
13 A2 1008 -68 A2 1076  
14 A2 694   A2   assignment questionable (listed as 981)
15 A2 158 -35 A2 193  
16 B1 2906 -39 B1 2945  
17 B1 1470 26 B1 1444  
18 B1 1096 17 B1 1079  
19 B1 934 44 B1 890  
20 B1 430 1 B1 429  
21 B1 199 3 B1 196  
22 B2 3044 -42 B2 3086  
23 B2 2943 -37 B2 2980  
24 B2 2863 -30 B2 2893  
25 B2 1464 6 B2 1458  
26 B2 1405 24 B2 1381  
27 B2 1269 -13 B2 1282  
28 B2 964 -79 B2 1043  
29 B2 940 -34 B2 974  
30 B2 426 -4 B2 430  
The calculated vibrational frequencies were scaled by 0.9044

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.