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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 2984 -5 A1 2989  
2 A1 2949 8 A1 2941  
3 A1 2865 -46 A1 2911  
4 A1 1701 40 A1 1661  
5 A1 1473 3 A1 1470  
6 A1 1424 8 A1 1416  
7 A1 1394 28 A1 1366  
8 A1 1065 1 A1 1064  
9 A1 779 -22 A1 801  
10 A1 365 -18 A1 383  
11 A2 2903 -67 A2 2970  
12 A2 1444 -15 A2 1459  
13 A2 1004 -72 A2 1076  
14 A2 693   A2   assignment questionable (listed as 981)
15 A2 161 -32 A2 193  
16 B1 2908 -37 B1 2945  
17 B1 1461 17 B1 1444  
18 B1 1093 14 B1 1079  
19 B1 944 54 B1 890  
20 B1 431 2 B1 429  
21 B1 199 3 B1 196  
22 B2 3054 -32 B2 3086  
23 B2 2947 -33 B2 2980  
24 B2 2859 -34 B2 2893  
25 B2 1456 -2 B2 1458  
26 B2 1401 20 B2 1381  
27 B2 1268 -14 B2 1282  
28 B2 961 -82 B2 1043  
29 B2 939 -35 B2 974  
30 B2 425 -5 B2 430  
The calculated vibrational frequencies were scaled by 0.9026

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.