return to home page

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

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

B3LYP/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3019 30 A1 2989  
2 A1 3006 65 A1 2941  
3 A1 2898 -13 A1 2911  
4 A1 1647 -14 A1 1661  
5 A1 1482 12 A1 1470  
6 A1 1420 4 A1 1416  
7 A1 1398 32 A1 1366  
8 A1 1057 -7 A1 1064  
9 A1 779 -22 A1 801  
10 A1 363 -20 A1 383  
11 A2 2953 -17 A2 2970  
12 A2 1458 -1 A2 1459  
13 A2 1003 -73 A2 1076  
14 A2 685   A2   assignment questionable (listed as 981)
15 A2 154 -39 A2 193  
16 B1 2958 13 B1 2945  
17 B1 1473 29 B1 1444  
18 B1 1087 8 B1 1079  
19 B1 923 33 B1 890  
20 B1 421 -8 B1 429  
21 B1 194 -2 B1 196  
22 B2 3113 27 B2 3086  
23 B2 3003 23 B2 2980  
24 B2 2892 -1 B2 2893  
25 B2 1468 10 B2 1458  
26 B2 1392 11 B2 1381  
27 B2 1269 -13 B2 1282  
28 B2 963 -80 B2 1043  
29 B2 943 -31 B2 974  
30 B2 420 -10 B2 430  
The calculated vibrational frequencies were scaled by 0.9745

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.