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

Compare vibrational frequencies in CCCBDB for C5H8 (1,3-Pentadiene, (E)-)

HF/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3057 -33 A' 3090  
2 A 2996 -19 A' 3015  
3 A 2987 -28 A' 3015  
4 A 2978 -37 A' 3015  
5 A 2977 -38 A' 3015  
6 A 2937 -3 A' 2940  
7 A 2869 -50 A' 2919  
8 A 1713 52 A' 1661  
9 A 1642 32 A' 1610  
10 A 1470 37 A' 1433  
11 A 1427 5 A' 1422  
12 A 1402 17 A' 1385  
13 A 1312 -4 A' 1316  
14 A 1297 -2 A' 1299  
15 A 1277 -3 A' 1280  
16 A 1171 5 A' 1166  
17 A 1058 21 A' 1037  
18 A 957 -28 A' 985  
19 A 880 18 A' 862  
20 A 462 -21 A' 483  
21 A 440 22 A' 418  
22 A 193 -19 A' 212  
23 A 2907 -64 A" 2971  
24 A 1459 6 A" 1453  
25 A 1062 45 A" 1017  
26 A 1032 30 A" 1002  
27 A 982 70 A" 912  
28 A 943 44 A" 899  
29 A 841 21 A" 820  
30 A 634 19 A" 615  
31 A 245        
32 A 194        
33 A 122 -7 A" 129 reassigned from nu32
The calculated vibrational frequencies were scaled by 0.9044

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.