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

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

QCISD/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3103 13 A' 3090  
2 A 3026 11 A' 3015  
3 A 3015 -0 A' 3015  
4 A 3007 -8 A' 3015  
5 A 3005 -10 A' 3015  
6 A 2988 48 A' 2940  
7 A 2908 -11 A' 2919  
8 A 1691 30 A' 1661  
9 A 1623 13 A' 1610  
10 A 1471 38 A' 1433  
11 A 1418 -4 A' 1422  
12 A 1396 11 A' 1385  
13 A 1301 -15 A' 1316  
14 A 1285 -14 A' 1299  
15 A 1267 -13 A' 1280  
16 A 1176 10 A' 1166  
17 A 1073 36 A' 1037  
18 A 963 -22 A' 985  
19 A 886 24 A' 862  
20 A 464 -19 A' 483  
21 A 436 18 A' 418  
22 A 190 -22 A' 212  
23 A 2966 -5 A" 2971  
24 A 1456 3 A" 1453  
25 A 1041 24 A" 1017  
26 A 986 -16 A" 1002  
27 A 937 25 A" 912  
28 A 872 -27 A" 899  
29 A 790 -30 A" 820  
30 A 608 -7 A" 615  
31 A 238        
32 A 189        
33 A 120 -9 A" 129 reassigned from nu32
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.