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

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

MP2/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3034 45 A1 2989  
2 A1 3024 83 A1 2941  
3 A1 2919 8 A1 2911  
4 A1 1633 -28 A1 1661  
5 A1 1456 -14 A1 1470  
6 A1 1396 -20 A1 1416  
7 A1 1364 -2 A1 1366  
8 A1 1042 -22 A1 1064  
9 A1 787 -14 A1 801  
10 A1 358 -25 A1 383  
11 A2 2990 20 A2 2970  
12 A2 1421 -38 A2 1459  
13 A2 976 -100 A2 1076  
14 A2 666   A2   assignment questionable (listed as 981)
15 A2 152 -41 A2 193  
16 B1 2990 45 B1 2945  
17 B1 1436 -8 B1 1444  
18 B1 1055 -24 B1 1079  
19 B1 826 -64 B1 890  
20 B1 382 -47 B1 429  
21 B1 190 -6 B1 196  
22 B2 3125 39 B2 3086  
23 B2 3023 43 B2 2980  
24 B2 2916 23 B2 2893  
25 B2 1441 -17 B2 1458  
26 B2 1366 -15 B2 1381  
27 B2 1255 -27 B2 1282  
28 B2 948 -95 B2 1043  
29 B2 931 -43 B2 974  
30 B2 410 -20 B2 430  
The calculated vibrational frequencies were scaled by 0.9406

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.