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

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

B1B95/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3027 38 A1 2989  
2 A1 3014 73 A1 2941  
3 A1 2913 2 A1 2911  
4 A1 1665 4 A1 1661  
5 A1 1435 -35 A1 1470  
6 A1 1380 -36 A1 1416  
7 A1 1344 -22 A1 1366  
8 A1 1029 -35 A1 1064  
9 A1 794 -7 A1 801  
10 A1 356 -27 A1 383  
11 A2 2967 -3 A2 2970  
12 A2 1404 -55 A2 1459  
13 A2 968 -108 A2 1076  
14 A2 666   A2   assignment questionable (listed as 981)
15 A2 156 -37 A2 193  
16 B1 2969 24 B1 2945  
17 B1 1422 -22 B1 1444  
18 B1 1049 -30 B1 1079  
19 B1 875 -15 B1 890  
20 B1 416 -13 B1 429  
21 B1 197 1 B1 196  
22 B2 3110 24 B2 3086  
23 B2 3013 33 B2 2980  
24 B2 2909 16 B2 2893  
25 B2 1415 -43 B2 1458  
26 B2 1349 -32 B2 1381  
27 B2 1246 -36 B2 1282  
28 B2 944 -99 B2 1043  
29 B2 915 -59 B2 974  
30 B2 415 -15 B2 430  
The calculated vibrational frequencies were scaled by 0.9566

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.