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

B97D3/3-21G

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A' 3194 3139   44 A'   3095  
2 A' 3186 3132   37 A'   3095  
3 A' 3114 3061   61 A'   3000  
4 A' 3102 3049   49 A'   3000  
5 A' 3093 3041   41 A'   3000  
6 A' 3082 3029   45 A'   2984  
7 A' 2991 2940   36 A'   2904  
8 A' 1656 1628   -10 A'   1638  
9 A' 1632 1604   -3 A'   1607  
10 A' 1536 1510   46 A'   1464  
11 A' 1480 1455   35 A'   1420  
12 A' 1447 1423   34 A'   1389  
13 A' 1426 1402   39 A'   1363  
14 A' 1343 1320   7 A'   1313  
15 A' 1312 1290   -13 A'   1303  
16 A' 1104 1085   13 A'   1072  
17 A' 1034 1016   4 A'   1012  
18 A' 951 935   -18 A'   953  
19 A' 768 755   -15 A'   770  
20 A' 541 531   1 A'   530  
21 A' 433 426   30 A'   396  
22 A' 285 281   85 A'   196  
23 A" 3046 2994   45 A"   2949  
24 A" 1523 1497   46 A"   1451  
25 A" 1085 1067   33 A"   1034  
26 A" 1005 987   -4 A"   991  
27 A" 907 891   -16 A"   907  
28 A" 894 879   -28 A"   907  
29 A" 769 756   -1 A"   757  
30 A" 624 614   -1 A"   615  
31 A" 385 378   88 A"   290  
32 A" 202 199   46 A"   153  
33 A" 151 149           
The calculated vibrational frequencies were scaled by 0.983

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.