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

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

mPW1PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3109 120 A1 2989  
2 A1 3025 84 A1 2941  
3 A1 2940 29 A1 2911  
4 A1 1681 20 A1 1661  
5 A1 1487 17 A1 1470  
6 A1 1405 -11 A1 1416  
7 A1 1380 14 A1 1366  
8 A1 1034 -30 A1 1064  
9 A1 771 -30 A1 801  
10 A1 335 -48 A1 383  
11 A2 3075 105 A2 2970  
12 A2 1475 16 A2 1459  
13 A2 986 -90 A2 1076  
14 A2 683   A2   assignment questionable (listed as 981)
15 A2 128 -65 A2 193  
16 B1 3076 131 B1 2945  
17 B1 1481 37 B1 1444  
18 B1 1063 -16 B1 1079  
19 B1 874 -16 B1 890  
20 B1 392 -37 B1 429  
21 B1 152 -44 B1 196  
22 B2 3160 74 B2 3086  
23 B2 3107 127 B2 2980  
24 B2 2939 46 B2 2893  
25 B2 1485 27 B2 1458  
26 B2 1389 8 B2 1381  
27 B2 1251 -31 B2 1282  
28 B2 934 -109 B2 1043  
29 B2 931 -43 B2 974  
30 B2 389 -41 B2 430  
The calculated vibrational frequencies were scaled by 0.8789

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.