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

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

QCISD/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3010 21 A1 2989  
2 A1 2993 52 A1 2941  
3 A1 2902 -9 A1 2911  
4 A1 1656 -5 A1 1661  
5 A1 1453 -17 A1 1470  
6 A1 1397 -19 A1 1416  
7 A1 1366 0 A1 1366  
8 A1 1044 -20 A1 1064  
9 A1 788 -13 A1 801  
10 A1 357 -26 A1 383  
11 A2 2953 -17 A2 2970  
12 A2 1425 -34 A2 1459  
13 A2 981 -95 A2 1076  
14 A2 673   A2   assignment questionable (listed as 981)
15 A2 143 -50 A2 193  
16 B1 2956 11 B1 2945  
17 B1 1441 -3 B1 1444  
18 B1 1066 -13 B1 1079  
19 B1 848 -42 B1 890  
20 B1 402 -27 B1 429  
21 B1 191 -5 B1 196  
22 B2 3091 5 B2 3086  
23 B2 2991 11 B2 2980  
24 B2 2898 5 B2 2893  
25 B2 1441 -17 B2 1458  
26 B2 1373 -8 B2 1381  
27 B2 1257 -25 B2 1282  
28 B2 948 -95 B2 1043  
29 B2 933 -41 B2 974  
30 B2 412 -18 B2 430  
The calculated vibrational frequencies were scaled by 0.9541

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.