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

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

MP2/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3027 38 A1 2989  
2 A1 3017 76 A1 2941  
3 A1 2903 -8 A1 2911  
4 A1 1625 -36 A1 1661  
5 A1 1494 24 A1 1470  
6 A1 1433 17 A1 1416  
7 A1 1412 46 A1 1366  
8 A1 1069 5 A1 1064  
9 A1 770 -31 A1 801  
10 A1 364 -19 A1 383  
11 A2 2982 12 A2 2970  
12 A2 1462 3 A2 1459  
13 A2 1013 -63 A2 1076  
14 A2 677   A2   assignment questionable (listed as 981)
15 A2 134 -59 A2 193  
16 B1 2985 40 B1 2945  
17 B1 1475 31 B1 1444  
18 B1 1099 20 B1 1079  
19 B1 843 -47 B1 890  
20 B1 415 -14 B1 429  
21 B1 190 -6 B1 196  
22 B2 3131 45 B2 3086  
23 B2 3013 33 B2 2980  
24 B2 2900 7 B2 2893  
25 B2 1481 23 B2 1458  
26 B2 1404 23 B2 1381  
27 B2 1271 -11 B2 1282  
28 B2 964 -79 B2 1043  
29 B2 954 -20 B2 974  
30 B2 417 -13 B2 430  
The calculated vibrational frequencies were scaled by 0.9653

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.