return to home page

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

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

HF/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2989 0 A1 2989  
2 A1 2950 9 A1 2941  
3 A1 2877 -34 A1 2911  
4 A1 1692 31 A1 1661  
5 A1 1509 39 A1 1470  
6 A1 1450 34 A1 1416  
7 A1 1429 63 A1 1366  
8 A1 1091 27 A1 1064  
9 A1 752 -49 A1 801  
10 A1 366 -17 A1 383  
11 A2 2909 -61 A2 2970  
12 A2 1486 27 A2 1459  
13 A2 1033 -43 A2 1076  
14 A2 703   A2   assignment questionable (listed as 981)
15 A2 159 -34 A2 193  
16 B1 2915 -30 B1 2945  
17 B1 1504 60 B1 1444  
18 B1 1123 44 B1 1079  
19 B1 985 95 B1 890  
20 B1 431 2 B1 429  
21 B1 191 -5 B1 196  
22 B2 3053 -33 B2 3086  
23 B2 2948 -32 B2 2980  
24 B2 2871 -22 B2 2893  
25 B2 1495 37 B2 1458  
26 B2 1416 35 B2 1381  
27 B2 1268 -14 B2 1282  
28 B2 993 -50 B2 1043  
29 B2 929 -45 B2 974  
30 B2 433 3 B2 430  
The calculated vibrational frequencies were scaled by 0.9026

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.