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

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

HF/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3071 -19 A' 3090  
2 A 3003 -12 A' 3015  
3 A' 2995 -20 A' 3015  
4 A 2988 -27 A' 3015  
5 A' 2985 -30 A' 3015  
6 A 2942 2 A' 2940  
7 A' 2868 -51 A' 2919  
8 A 1709 48 A' 1661  
9 A' 1638 28 A' 1610  
10 A 1459 26 A' 1433  
11 A' 1424 2 A' 1422  
12 A 1397 12 A' 1385  
13 A' 1309 -7 A' 1316  
14 A 1294 -5 A' 1299  
15 A' 1273 -7 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 462 -21 A' 483  
21 A' 439 21 A' 418  
22 A 192 -20 A' 212  
23 A" 2912 -59 A" 2971  
24 A 1447 -6 A" 1453  
25 A" 1060 43 A" 1017  
26 A 1029 27 A" 1002  
27 A" 982 70 A" 912  
28 A 953 54 A" 899  
29 A" 842 22 A" 820  
30 A 633 18 A" 615  
31 A" 242        
32 A 196        
33 A" 119 -10 A" 129 reassigned from nu32
The calculated vibrational frequencies were scaled by 0.9042

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.