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

Compare vibrational frequencies in CCCBDB for C5H8 (1,3-Butadiene, 2-methyl-)

LSDA/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3124 29 A' 3095  
2 A' 3118 23 A' 3095  
3 A' 3036 36 A' 3000  
4 A' 3028 28 A' 3000  
5 A' 3026 26 A' 3000  
6 A' 3023 39 A' 2984  
7 A' 2922 18 A' 2904  
8 A' 1654 16 A' 1638  
9 A' 1621 14 A' 1607  
10 A' 1465 1 A' 1464  
11 A' 1415 -5 A' 1420  
12 A' 1395 6 A' 1389  
13 A' 1365 2 A' 1363  
14 A' 1308 -5 A' 1313  
15 A' 1286 -17 A' 1303  
16 A' 1063 -9 A' 1072  
17 A' 987 -25 A' 1012  
18 A' 939 -14 A' 953  
19 A' 788 18 A' 770  
20 A' 531 1 A' 530  
21 A' 416 20 A' 396  
22 A' 284 88 A' 196  
23 A" 2984 35 A" 2949  
24 A" 1451 -0 A" 1451  
25 A" 1049 15 A" 1034  
26 A" 978 -13 A" 991  
27 A" 892 -15 A" 907  
28 A" 879 -28 A" 907  
29 A" 757 -0 A" 757  
30 A" 616 1 A" 615  
31 A" 385 95 A" 290  
32 A" 204 51 A" 153  
33 A" 166        
The calculated vibrational frequencies were scaled by 0.982

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.