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

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

MP2/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3133 43 A' 3090  
2 A 3045 30 A' 3015  
3 A 3032 17 A' 3015  
4 A 3029 14 A' 3015  
5 A 3025 10 A' 3015  
6 A 3016 76 A' 2940  
7 A 2917 -2 A' 2919  
8 A 1630 -31 A' 1661  
9 A 1566 -44 A' 1610  
10 A 1475 42 A' 1433  
11 A 1420 -2 A' 1422  
12 A 1409 24 A' 1385  
13 A 1302 -14 A' 1316  
14 A 1288 -11 A' 1299  
15 A 1270 -10 A' 1280  
16 A 1176 10 A' 1166  
17 A 1070 33 A' 1037  
18 A 959 -26 A' 985  
19 A 876 14 A' 862  
20 A 454 -29 A' 483  
21 A 426 8 A' 418  
22 A 184 -28 A' 212  
23 A 3002 31 A" 2971  
24 A 1448 -5 A" 1453  
25 A 1049 32 A" 1017  
26 A 1001 -1 A" 1002  
27 A 954 42 A" 912  
28 A 797 -102 A" 899  
29 A 789 -31 A" 820  
30 A 609 -6 A" 615  
31 A 234        
32 A 191        
33 A 127 -2 A" 129 reassigned from nu32
The calculated vibrational frequencies were scaled by 0.9663

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.