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

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

HF/CEP-121G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2977 -12 A1 2989  
2 A1 2953 12 A1 2941  
3 A1 2870 -41 A1 2911  
4 A1 1661 -0 A1 1661  
5 A1 1475 5 A1 1470  
6 A1 1421 5 A1 1416  
7 A1 1388 22 A1 1366  
8 A1 1057 -7 A1 1064  
9 A1 769 -32 A1 801  
10 A1 357 -26 A1 383  
11 A2 2910 -60 A2 2970  
12 A2 1448 -11 A2 1459  
13 A2 999 -77 A2 1076  
14 A2 687   A2   assignment questionable (listed as 981)
15 A2 154 -39 A2 193  
16 B1 2915 -30 B1 2945  
17 B1 1465 21 B1 1444  
18 B1 1086 7 B1 1079  
19 B1 931 41 B1 890  
20 B1 420 -9 B1 429  
21 B1 196 0 B1 196  
22 B2 3051 -35 B2 3086  
23 B2 2951 -29 B2 2980  
24 B2 2863 -30 B2 2893  
25 B2 1461 3 B2 1458  
26 B2 1401 20 B2 1381  
27 B2 1259 -23 B2 1282  
28 B2 953 -90 B2 1043  
29 B2 933 -41 B2 974  
30 B2 417 -13 B2 430  
The calculated vibrational frequencies were scaled by 0.9034

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.