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

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

HF/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3091 1 A' 3090  
2 A 3019 4 A' 3015  
3 A 3010 -5 A' 3015  
4 A 3000 -15 A' 3015  
5 A 2997 -18 A' 3015  
6 A 2958 18 A' 2940  
7 A 2869 -50 A' 2919  
8 A 1695 34 A' 1661  
9 A 1620 10 A' 1610  
10 A 1478 45 A' 1433  
11 A 1436 14 A' 1422  
12 A 1416 31 A' 1385  
13 A 1318 2 A' 1316  
14 A 1300 1 A' 1299  
15 A 1287 7 A' 1280  
16 A 1183 17 A' 1166  
17 A 1070 33 A' 1037  
18 A 969 -16 A' 985  
19 A 890 28 A' 862  
20 A 464 -19 A' 483  
21 A 442 24 A' 418  
22 A 193 -19 A' 212  
23 A 2928 -43 A" 2971  
24 A 1468 15 A" 1453  
25 A 1079 62 A" 1017  
26 A 1039 37 A" 1002  
27 A 1005 93 A" 912  
28 A 979 80 A" 899  
29 A 861 41 A" 820  
30 A 643 28 A" 615  
31 A 246        
32 A 189        
33 A 124 -5 A" 129 reassigned from nu32
The calculated vibrational frequencies were scaled by 0.8999

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.