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

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

HF/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3079 -11 A' 3090  
2 A 3011 -4 A' 3015  
3 A 3002 -13 A' 3015  
4 A 2993 -22 A' 3015  
5 A 2992 -23 A' 3015  
6 A 2960 20 A' 2940  
7 A 2877 -42 A' 2919  
8 A 1725 64 A' 1661  
9 A 1652 42 A' 1610  
10 A 1442 9 A' 1433  
11 A 1410 -12 A' 1422  
12 A 1382 -3 A' 1385  
13 A 1300 -16 A' 1316  
14 A 1286 -13 A' 1299  
15 A 1259 -21 A' 1280  
16 A 1167 1 A' 1166  
17 A 1060 23 A' 1037  
18 A 955 -30 A' 985  
19 A 879 17 A' 862  
20 A 463 -20 A' 483  
21 A 439 21 A' 418  
22 A 193 -19 A' 212  
23 A 2929 -42 A" 2971  
24 A 1431 -22 A" 1453  
25 A 1054 37 A" 1017  
26 A 1030 28 A" 1002  
27 A 982 70 A" 912  
28 A 944 45 A" 899  
29 A 841 21 A" 820  
30 A 635 20 A" 615  
31 A 248        
32 A 205        
33 A 126 -3 A" 129 reassigned from nu32
The calculated vibrational frequencies were scaled by 0.908

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.