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

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

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3123 134 A1 2989  
2 A1 3045 104 A1 2941  
3 A1 2956 45 A1 2911  
4 A1 1663 2 A1 1661  
5 A1 1514 44 A1 1470  
6 A1 1423 7 A1 1416  
7 A1 1404 38 A1 1366  
8 A1 1044 -20 A1 1064  
9 A1 757 -44 A1 801  
10 A1 340 -43 A1 383  
11 A2 3085 115 A2 2970  
12 A2 1502 43 A2 1459  
13 A2 998 -78 A2 1076  
14 A2 684   A2   assignment questionable (listed as 981)
15 A2 130 -63 A2 193  
16 B1 3085 140 B1 2945  
17 B1 1508 64 B1 1444  
18 B1 1071 -8 B1 1079  
19 B1 855 -35 B1 890  
20 B1 389 -40 B1 429  
21 B1 153 -43 B1 196  
22 B2 3180 94 B2 3086  
23 B2 3121 141 B2 2980  
24 B2 2954 61 B2 2893  
25 B2 1512 54 B2 1458  
26 B2 1403 22 B2 1381  
27 B2 1246 -36 B2 1282  
28 B2 948 -95 B2 1043  
29 B2 930 -44 B2 974  
30 B2 395 -35 B2 430  
The calculated vibrational frequencies were scaled by 0.9252

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.