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

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

B1B95/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3021 32 A1 2989  
2 A1 3008 67 A1 2941  
3 A1 2913 2 A1 2911  
4 A1 1669 8 A1 1661  
5 A1 1434 -36 A1 1470  
6 A1 1380 -36 A1 1416  
7 A1 1344 -22 A1 1366  
8 A1 1033 -31 A1 1064  
9 A1 795 -6 A1 801  
10 A1 350 -33 A1 383  
11 A2 2959 -11 A2 2970  
12 A2 1405 -54 A2 1459  
13 A2 973 -103 A2 1076  
14 A2 675   A2   assignment questionable (listed as 981)
15 A2 160 -33 A2 193  
16 B1 2961 16 B1 2945  
17 B1 1422 -22 B1 1444  
18 B1 1055 -24 B1 1079  
19 B1 888 -2 B1 890  
20 B1 419 -10 B1 429  
21 B1 199 3 B1 196  
22 B2 3101 15 B2 3086  
23 B2 3007 27 B2 2980  
24 B2 2909 16 B2 2893  
25 B2 1416 -42 B2 1458  
26 B2 1348 -33 B2 1381  
27 B2 1250 -32 B2 1282  
28 B2 946 -97 B2 1043  
29 B2 916 -58 B2 974  
30 B2 409 -21 B2 430  
The calculated vibrational frequencies were scaled by 0.9571

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.