return to home page

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

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

B3LYP/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3022 33 A1 2989  
2 A1 3000 59 A1 2941  
3 A1 2915 4 A1 2911  
4 A1 1667 6 A1 1661  
5 A1 1469 -1 A1 1470  
6 A1 1406 -10 A1 1416  
7 A1 1381 15 A1 1366  
8 A1 1053 -11 A1 1064  
9 A1 788 -13 A1 801  
10 A1 367 -16 A1 383  
11 A2 2949 -21 A2 2970  
12 A2 1438 -21 A2 1459  
13 A2 996 -80 A2 1076  
14 A2 679   A2   assignment questionable (listed as 981)
15 A2 158 -35 A2 193  
16 B1 2952 7 B1 2945  
17 B1 1457 13 B1 1444  
18 B1 1076 -3 B1 1079  
19 B1 878 -12 B1 890  
20 B1 423 -6 B1 429  
21 B1 200 4 B1 196  
22 B2 3096 10 B2 3086  
23 B2 2999 19 B2 2980  
24 B2 2909 16 B2 2893  
25 B2 1452 -6 B2 1458  
26 B2 1377 -4 B2 1381  
27 B2 1257 -25 B2 1282  
28 B2 957 -86 B2 1043  
29 B2 934 -40 B2 974  
30 B2 426 -4 B2 430  
The calculated vibrational frequencies were scaled by 0.9663

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.