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

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

MP2/CEP-121G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3019 30 A1 2989  
2 A1 3016 75 A1 2941  
3 A1 2909 -2 A1 2911  
4 A1 1622 -39 A1 1661  
5 A1 1465 -5 A1 1470  
6 A1 1400 -16 A1 1416  
7 A1 1373 7 A1 1366  
8 A1 1044 -20 A1 1064  
9 A1 783 -18 A1 801  
10 A1 357 -26 A1 383  
11 A2 2981 11 A2 2970  
12 A2 1433 -26 A2 1459  
13 A2 975 -101 A2 1076  
14 A2 668   A2   assignment questionable (listed as 981)
15 A2 140 -53 A2 193  
16 B1 2983 38 B1 2945  
17 B1 1450 6 B1 1444  
18 B1 1060 -19 B1 1079  
19 B1 762 -128 B1 890  
20 B1 394 -35 B1 429  
21 B1 185 -11 B1 196  
22 B2 3112 26 B2 3086  
23 B2 3016 36 B2 2980  
24 B2 2906 13 B2 2893  
25 B2 1452 -6 B2 1458  
26 B2 1378 -3 B2 1381  
27 B2 1253 -29 B2 1282  
28 B2 948 -95 B2 1043  
29 B2 930 -44 B2 974  
30 B2 413 -17 B2 430  
The calculated vibrational frequencies were scaled by 0.9528

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.