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

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

MP2=FULL/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3018 29 A1 2989  
2 A1 3013 72 A1 2941  
3 A1 2911 -0 A1 2911  
4 A1 1635 -26 A1 1661  
5 A1 1440 -30 A1 1470  
6 A1 1381 -35 A1 1416  
7 A1 1348 -18 A1 1366  
8 A1 1034 -30 A1 1064  
9 A1 791 -10 A1 801  
10 A1 355 -28 A1 383  
11 A2 2977 7 A2 2970  
12 A2 1411 -48 A2 1459  
13 A2 973 -103 A2 1076  
14 A2 671   A2   assignment questionable (listed as 981)
15 A2 146 -47 A2 193  
16 B1 2978 33 B1 2945  
17 B1 1428 -16 B1 1444  
18 B1 1055 -24 B1 1079  
19 B1 829 -61 B1 890  
20 B1 397 -32 B1 429  
21 B1 195 -1 B1 196  
22 B2 3109 23 B2 3086  
23 B2 3012 32 B2 2980  
24 B2 2907 14 B2 2893  
25 B2 1428 -30 B2 1458  
26 B2 1354 -27 B2 1381  
27 B2 1247 -35 B2 1282  
28 B2 942 -101 B2 1043  
29 B2 924 -50 B2 974  
30 B2 409 -21 B2 430  
The calculated vibrational frequencies were scaled by 0.9486

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.