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

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

B1B95/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3156 66 A' 3090  
2 A 3098 83 A' 3015  
3 A 3063 48 A' 3015  
4 A 3058 43 A' 3015  
5 A 3052 37 A' 3015  
6 A 3017 77 A' 2940  
7 A 2929 10 A' 2919  
8 A 1655 -6 A' 1661  
9 A 1615 5 A' 1610  
10 A 1477 44 A' 1433  
11 A 1387 -35 A' 1422  
12 A 1381 -4 A' 1385  
13 A 1251 -65 A' 1316  
14 A 1246 -53 A' 1299  
15 A 1215 -65 A' 1280  
16 A 1127 -39 A' 1166  
17 A 1044 7 A' 1037  
18 A 933 -52 A' 985  
19 A 857 -5 A' 862  
20 A 437 -46 A' 483  
21 A 405 -13 A' 418  
22 A 176 -36 A' 212  
23 A 3060 89 A" 2971  
24 A 1470 17 A" 1453  
25 A 1014 -3 A" 1017  
26 A 998 -4 A" 1002  
27 A 950 38 A" 912  
28 A 871 -28 A" 899  
29 A 777 -43 A" 820  
30 A 594 -21 A" 615  
31 A 232        
32 A 168        
33 A 114 -15 A" 129 reassigned from nu32
The calculated vibrational frequencies were scaled by 0.883

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.