return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for CH3OCHO (methyl formate)

PBEPBE/6-31G

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' 3156 3112   67 A'   3045  
2 A' 3050 3008   39 A'   2969  
3 A' 3015 2973   30 A'   2943  
4 A' 1666 1643   -111 A'   1754  
5 A' 1486 1466   12 A'   1454  
6 A' 1431 1411   -34 A'   1445  
7 A' 1351 1332   -39 A'   1371  
8 A' 1160 1144   -63 A'   1207  
9 A' 1106 1090   -76 A'   1166  
10 A' 854 842   -83 A'   925  
11 A' 727 717   -50 A'   767  
12 A' 274 270   -48 A'   318  
13 A" 3106 3063   51 A"   3012  
14 A" 1475 1455   12 A"   1443  
15 A" 1124 1108   -60 A"   1168  
16 A" 973 959   -73 A"   1032  
17 A" 344 340   8 A"   332  
18 A" 64 63   -67 A"   130  
The calculated vibrational frequencies were scaled by 0.9862

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.