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

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

HF/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3002 13 A1 2989  
2 A1 2976 35 A1 2941  
3 A1 2884 -27 A1 2911  
4 A1 1672 11 A1 1661  
5 A1 1475 5 A1 1470  
6 A1 1426 10 A1 1416  
7 A1 1402 36 A1 1366  
8 A1 1068 4 A1 1064  
9 A1 774 -27 A1 801  
10 A1 357 -26 A1 383  
11 A2 2936 -34 A2 2970  
12 A2 1454 -5 A2 1459  
13 A2 1012 -64 A2 1076  
14 A2 688   A2   assignment questionable (listed as 981)
15 A2 154 -39 A2 193  
16 B1 2941 -4 B1 2945  
17 B1 1465 21 B1 1444  
18 B1 1099 20 B1 1079  
19 B1 959 69 B1 890  
20 B1 412 -17 B1 429  
21 B1 189 -7 B1 196  
22 B2 3071 -15 B2 3086  
23 B2 2972 -8 B2 2980  
24 B2 2880 -13 B2 2893  
25 B2 1463 5 B2 1458  
26 B2 1408 27 B2 1381  
27 B2 1278 -4 B2 1282  
28 B2 961 -82 B2 1043  
29 B2 949 -25 B2 974  
30 B2 411 -19 B2 430  
The calculated vibrational frequencies were scaled by 0.9014

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.