return to home page

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

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

PBEPBE/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3125 136 A1 2989  
2 A1 3043 102 A1 2941  
3 A1 2954 43 A1 2911  
4 A1 1671 10 A1 1661  
5 A1 1497 27 A1 1470  
6 A1 1409 -7 A1 1416  
7 A1 1387 21 A1 1366  
8 A1 1037 -27 A1 1064  
9 A1 771 -30 A1 801  
10 A1 338 -45 A1 383  
11 A2 3087 117 A2 2970  
12 A2 1484 25 A2 1459  
13 A2 990 -86 A2 1076  
14 A2 682   A2   assignment questionable (listed as 981)
15 A2 133 -60 A2 193  
16 B1 3087 142 B1 2945  
17 B1 1490 46 B1 1444  
18 B1 1064 -15 B1 1079  
19 B1 853 -37 B1 890  
20 B1 389 -40 B1 429  
21 B1 156 -40 B1 196  
22 B2 3181 95 B2 3086  
23 B2 3123 143 B2 2980  
24 B2 2953 60 B2 2893  
25 B2 1495 37 B2 1458  
26 B2 1389 8 B2 1381  
27 B2 1252 -30 B2 1282  
28 B2 937 -106 B2 1043  
29 B2 934 -40 B2 974  
30 B2 391 -39 B2 430  
The calculated vibrational frequencies were scaled by 0.9136

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.