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

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

B1B95/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3020 31 A1 2989  
2 A1 3010 69 A1 2941  
3 A1 2913 2 A1 2911  
4 A1 1670 9 A1 1661  
5 A1 1435 -35 A1 1470  
6 A1 1378 -38 A1 1416  
7 A1 1344 -22 A1 1366  
8 A1 1031 -33 A1 1064  
9 A1 795 -6 A1 801  
10 A1 354 -29 A1 383  
11 A2 2962 -8 A2 2970  
12 A2 1405 -54 A2 1459  
13 A2 973 -103 A2 1076  
14 A2 672   A2   assignment questionable (listed as 981)
15 A2 154 -39 A2 193  
16 B1 2964 19 B1 2945  
17 B1 1423 -21 B1 1444  
18 B1 1053 -26 B1 1079  
19 B1 878 -12 B1 890  
20 B1 419 -10 B1 429  
21 B1 196 -0 B1 196  
22 B2 3102 16 B2 3086  
23 B2 3009 29 B2 2980  
24 B2 2909 16 B2 2893  
25 B2 1418 -40 B2 1458  
26 B2 1348 -33 B2 1381  
27 B2 1247 -35 B2 1282  
28 B2 945 -98 B2 1043  
29 B2 916 -58 B2 974  
30 B2 414 -16 B2 430  
The calculated vibrational frequencies were scaled by 0.9601

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.