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

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

B3LYP/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3041 52 A1 2989  
2 A1 3027 86 A1 2941  
3 A1 2923 12 A1 2911  
4 A1 1661 -0 A1 1661  
5 A1 1462 -8 A1 1470  
6 A1 1407 -9 A1 1416  
7 A1 1384 18 A1 1366  
8 A1 1047 -17 A1 1064  
9 A1 780 -21 A1 801  
10 A1 352 -31 A1 383  
11 A2 2979 9 A2 2970  
12 A2 1439 -20 A2 1459  
13 A2 993 -83 A2 1076  
14 A2 676   A2   assignment questionable (listed as 981)
15 A2 153 -40 A2 193  
16 B1 2983 38 B1 2945  
17 B1 1452 8 B1 1444  
18 B1 1070 -9 B1 1079  
19 B1 925 35 B1 890  
20 B1 400 -29 B1 429  
21 B1 190 -6 B1 196  
22 B2 3119 33 B2 3086  
23 B2 3023 43 B2 2980  
24 B2 2919 26 B2 2893  
25 B2 1448 -10 B2 1458  
26 B2 1380 -1 B2 1381  
27 B2 1263 -19 B2 1282  
28 B2 945 -98 B2 1043  
29 B2 935 -39 B2 974  
30 B2 405 -25 B2 430  
The calculated vibrational frequencies were scaled by 0.9684

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.