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Compare vibrational frequencies in CCCBDB for C2H6 (Ethane)

MP4/STO-3G

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 A1g 3298 3298   344 A1g   2954  
2 A1g 1613 1613   225 A1g   1388  
3 A1g 1103 1103   108 A1g   995  
4 A1u 293 293   4 A1u   289  
5 A2u 3299 3299   403 A2u   2896  
6 A2u 1579 1579   200 A2u   1379  
7 Eg 3455 3455   486 Eg   2969  
8 Eg 1693 1693   225 Eg   1468  
9 Eg 1345 1345   155 Eg   1190  
10 Eu 3467 3467   482 Eu   2985  
11 Eu 1709 1709   240 Eu   1469  
12 Eu 903 903   81 Eu   822  
The calculated vibrational frequencies were scaled by 1

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.