return to home page

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

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

HF/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2998 9 A1 2989  
2 A1 2955 14 A1 2941  
3 A1 2869 -42 A1 2911  
4 A1 1698 37 A1 1661  
5 A1 1499 29 A1 1470  
6 A1 1448 32 A1 1416  
7 A1 1430 64 A1 1366  
8 A1 1089 25 A1 1064  
9 A1 783 -18 A1 801  
10 A1 374 -9 A1 383  
11 A2 2909 -61 A2 2970  
12 A2 1474 15 A2 1459  
13 A2 1030 -46 A2 1076  
14 A2 703   A2   assignment questionable (listed as 981)
15 A2 157 -36 A2 193  
16 B1 2914 -31 B1 2945  
17 B1 1488 44 B1 1444  
18 B1 1127 48 B1 1079  
19 B1 984 94 B1 890  
20 B1 443 14 B1 429  
21 B1 192 -4 B1 196  
22 B2 3070 -16 B2 3086  
23 B2 2953 -27 B2 2980  
24 B2 2863 -30 B2 2893  
25 B2 1485 27 B2 1458  
26 B2 1424 43 B2 1381  
27 B2 1291 9 B2 1282  
28 B2 988 -55 B2 1043  
29 B2 957 -17 B2 974  
30 B2 435 5 B2 430  
The calculated vibrational frequencies were scaled by 0.9029

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.