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

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

HF/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3066 -24 A' 3090  
2 A 3001 -14 A' 3015  
3 A' 2993 -22 A' 3015  
4 A 2986 -29 A' 3015  
5 A' 2983 -32 A' 3015  
6 A 2941 1 A' 2940  
7 A' 2868 -51 A' 2919  
8 A 1718 57 A' 1661  
9 A' 1650 40 A' 1610  
10 A 1471 38 A' 1433  
11 A' 1429 7 A' 1422  
12 A 1407 22 A' 1385  
13 A' 1311 -5 A' 1316  
14 A 1297 -2 A' 1299  
15 A' 1274 -6 A' 1280  
16 A 1171 5 A' 1166  
17 A' 1058 21 A' 1037  
18 A 956 -29 A' 985  
19 A' 880 18 A' 862  
20 A 460 -23 A' 483  
21 A' 437 19 A' 418  
22 A 191 -21 A' 212  
23 A" 2910 -61 A" 2971  
24 A 1459 6 A" 1453  
25 A" 1062 45 A" 1017  
26 A 1035 33 A" 1002  
27 A" 987 75 A" 912  
28 A 951 52 A" 899  
29 A" 840 20 A" 820  
30 A 632 17 A" 615  
31 A" 243        
32 A 196        
33 A" 122 -7 A" 129 reassigned from nu32
The calculated vibrational frequencies were scaled by 0.8985

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.