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

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

HF/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2990 1 A1 2989  
2 A1 2950 9 A1 2941  
3 A1 2870 -41 A1 2911  
4 A1 1696 35 A1 1661  
5 A1 1481 11 A1 1470  
6 A1 1430 14 A1 1416  
7 A1 1401 35 A1 1366  
8 A1 1067 3 A1 1064  
9 A1 777 -24 A1 801  
10 A1 362 -21 A1 383  
11 A2 2905 -65 A2 2970  
12 A2 1453 -6 A2 1459  
13 A2 1007 -69 A2 1076  
14 A2 693   A2   assignment questionable (listed as 981)
15 A2 160 -33 A2 193  
16 B1 2910 -35 B1 2945  
17 B1 1469 25 B1 1444  
18 B1 1096 17 B1 1079  
19 B1 942 52 B1 890  
20 B1 428 -1 B1 429  
21 B1 198 2 B1 196  
22 B2 3055 -31 B2 3086  
23 B2 2948 -32 B2 2980  
24 B2 2864 -29 B2 2893  
25 B2 1466 8 B2 1458  
26 B2 1408 27 B2 1381  
27 B2 1268 -14 B2 1282  
28 B2 961 -82 B2 1043  
29 B2 940 -34 B2 974  
30 B2 422 -8 B2 430  
The calculated vibrational frequencies were scaled by 0.8985

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.