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Compare vibrational frequencies in CCCBDB for C6H4 (Benzyne)

LSDA/6-31G(2df,p)

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 A1 3143 3093   -1 A1   3094  
2 A1 3120 3070   -1 A1   3071  
3 A1 2013 1981   121 A1   1860  
4 A1 1471 1447   32 A1   1415  
5 A1 1316 1295   24 A1   1271  
6 A1 1118 1100   45 A1   1055  
7 A1 1091 1074   64 A1   1010  
8 A1 992 976   -6 A1   982  
9 A1 603 594   -6 A1   600  
10 A2 926 911    A2      
11 A2 843 830    A2      
12 A2 602 592    A2      
13 A2 456 449    A2      
14 B1 872 858   20 B1   838  
15 B1 729 717   -20 B1   737  
16 B1 381 374   -14 B1   388  
17 B2 3139 3088   2 B2   3086  
18 B2 3105 3055   6 B2   3049  
19 B2 1444 1421   -30 B2   1451  
20 B2 1400 1377   -17 B2   1394  
21 B2 1218 1198   -109 B2   1307  
22 B2 1078 1061   -33 B2   1094  
23 B2 808 795   -54 B2   849  
24 B2 388 382   -90 B2   472  
The calculated vibrational frequencies were scaled by 0.984

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.