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

Compare vibrational frequencies in CCCBDB for C5H8 (1,2-Pentadiene)

QCISD/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3018 -23 A' 3041  
2 A 3011 30 A' 2981  
3 A 2996 33 A' 2963  
4 A 2925 13 A' 2912  
5 A 2904 2 A' 2902  
6 A 1975 10 A' 1965  
7 A 1479 16 A' 1463  
8 A 1470 19 A' 1451  
9 A 1450 8 A' 1442  
10 A 1400 23 A' 1377  
11 A 1351 8 A' 1343  
12 A 1326 17 A' 1309  
13 A 1122 -5 A' 1127  
14 A 1070 -1 A' 1071  
15 A 970 -17 A' 987  
16 A 844 -6 A' 850  
17 A 831 -10 A' 841  
18 A 610 -8 A' 618  
19 A 348 -11 A' 359  
20 A 147 -0 A' 147  
21 A 3089 35 A" 3054  
22 A 3000 23 A" 2977  
23 A 2932 -5 A" 2937  
24 A 1472 9 A" 1463  
25 A 1259 -2 A" 1261  
26 A 1087 2 A" 1085  
27 A 1003 1 A" 1002  
28 A 873 -2 A" 875  
29 A 773 -8 A" 781  
30 A 500 -30 A" 530  
31 A 312 -28 A" 340  
32 A 251   A"    
33 A 85 -18 A" 103  
The calculated vibrational frequencies were scaled by 0.9523

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.