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

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

mPW1PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3019 30 A1 2989  
2 A1 2999 58 A1 2941  
3 A1 2892 -19 A1 2911  
4 A1 1669 8 A1 1661  
5 A1 1468 -2 A1 1470  
6 A1 1412 -4 A1 1416  
7 A1 1389 23 A1 1366  
8 A1 1059 -5 A1 1064  
9 A1 794 -7 A1 801  
10 A1 366 -17 A1 383  
11 A2 2949 -21 A2 2970  
12 A2 1442 -17 A2 1459  
13 A2 1000 -76 A2 1076  
14 A2 681   A2   assignment questionable (listed as 981)
15 A2 158 -35 A2 193  
16 B1 2952 7 B1 2945  
17 B1 1457 13 B1 1444  
18 B1 1089 10 B1 1079  
19 B1 913 23 B1 890  
20 B1 425 -4 B1 429  
21 B1 193 -3 B1 196  
22 B2 3104 18 B2 3086  
23 B2 2997 17 B2 2980  
24 B2 2888 -5 B2 2893  
25 B2 1453 -5 B2 1458  
26 B2 1381 0 B2 1381  
27 B2 1272 -10 B2 1282  
28 B2 962 -81 B2 1043  
29 B2 945 -29 B2 974  
30 B2 422 -8 B2 430  
The calculated vibrational frequencies were scaled by 0.9466

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.