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

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

B3LYP/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3030 41 A1 2989  
2 A1 3019 78 A1 2941  
3 A1 2908 -3 A1 2911  
4 A1 1654 -7 A1 1661  
5 A1 1468 -2 A1 1470  
6 A1 1412 -4 A1 1416  
7 A1 1386 20 A1 1366  
8 A1 1049 -15 A1 1064  
9 A1 782 -19 A1 801  
10 A1 363 -20 A1 383  
11 A2 2967 -3 A2 2970  
12 A2 1442 -17 A2 1459  
13 A2 992 -84 A2 1076  
14 A2 680   A2   assignment questionable (listed as 981)
15 A2 144 -49 A2 193  
16 B1 2972 27 B1 2945  
17 B1 1456 12 B1 1444  
18 B1 1082 3 B1 1079  
19 B1 945 55 B1 890  
20 B1 427 -2 B1 429  
21 B1 192 -4 B1 196  
22 B2 3125 39 B2 3086  
23 B2 3015 35 B2 2980  
24 B2 2903 10 B2 2893  
25 B2 1451 -7 B2 1458  
26 B2 1380 -1 B2 1381  
27 B2 1270 -12 B2 1282  
28 B2 960 -83 B2 1043  
29 B2 938 -36 B2 974  
30 B2 420 -10 B2 430  
The calculated vibrational frequencies were scaled by 0.9612

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.