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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' 3129 34 A' 3095  
2 A' 3123 28 A' 3095  
3 A' 3041 41 A' 3000  
4 A' 3033 33 A' 3000  
5 A' 3031 31 A' 3000  
6 A' 3028 44 A' 2984  
7 A' 2927 23 A' 2904  
8 A' 1657 19 A' 1638  
9 A' 1624 17 A' 1607  
10 A' 1468 4 A' 1464  
11 A' 1417 -3 A' 1420  
12 A' 1397 8 A' 1389  
13 A' 1367 4 A' 1363  
14 A' 1310 -3 A' 1313  
15 A' 1288 -15 A' 1303  
16 A' 1065 -7 A' 1072  
17 A' 989 -23 A' 1012  
18 A' 941 -12 A' 953  
19 A' 789 19 A' 770  
20 A' 532 2 A' 530  
21 A' 416 20 A' 396  
22 A' 284 88 A' 196  
23 A" 2989 40 A" 2949  
24 A" 1453 2 A" 1451  
25 A" 1051 17 A" 1034  
26 A" 980 -11 A" 991  
27 A" 893 -14 A" 907  
28 A" 881 -26 A" 907  
29 A" 758 1 A" 757  
30 A" 617 2 A" 615  
31 A" 385 95 A" 290  
32 A" 204 51 A" 153  
33 A" 166        
The calculated vibrational frequencies were scaled by 0.9836

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.