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

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

mPW1PW91/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3031 42 A1 2989  
2 A1 3022 81 A1 2941  
3 A1 2915 4 A1 2911  
4 A1 1667 6 A1 1661  
5 A1 1420 -50 A1 1470  
6 A1 1370 -46 A1 1416  
7 A1 1333 -33 A1 1366  
8 A1 1031 -33 A1 1064  
9 A1 802 1 A1 801  
10 A1 365 -18 A1 383  
11 A2 2971 1 A2 2970  
12 A2 1386 -73 A2 1459  
13 A2 962 -114 A2 1076  
14 A2 668   A2   assignment questionable (listed as 981)
15 A2 159 -34 A2 193  
16 B1 2973 28 B1 2945  
17 B1 1406 -38 B1 1444  
18 B1 1043 -36 B1 1079  
19 B1 885 -5 B1 890  
20 B1 426 -3 B1 429  
21 B1 205 9 B1 196  
22 B2 3120 34 B2 3086  
23 B2 3021 41 B2 2980  
24 B2 2911 18 B2 2893  
25 B2 1399 -59 B2 1458  
26 B2 1342 -39 B2 1381  
27 B2 1249 -33 B2 1282  
28 B2 946 -97 B2 1043  
29 B2 916 -58 B2 974  
30 B2 420 -10 B2 430  
The calculated vibrational frequencies were scaled by 0.9583

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.