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 CH3COCl (Acetyl Chloride)

B1B95/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 A' 3520 3108   81 A'   3027  
2 A' 3335 2944   -4 A'   2948  
3 A' 1975 1744   -74 A'   1818  
4 A' 1629 1439   24 A'   1415  
5 A' 1517 1340   -28 A'   1368  
6 A' 1185 1047   -61 A'   1108  
7 A' 1023 903   -53 A'   956  
8 A' 654 577   -27 A'   604  
9 A' 449 396   -49 A'   445  
10 A' 321 283   -65 A'   348  
11 A" 3503 3093   103 A"   2990  
12 A" 1623 1434   3 A"   1431  
13 A" 1106 976   -56 A"   1032  
14 A" 494 437   -81 A"   518  
15 A" 128 113   -53 A"   166  
The calculated vibrational frequencies were scaled by 0.883

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.