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 CHSNH2 (thioformamide)

CCSD/aug-cc-pVTZ

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' 3751 3586   105 A'   3481  
2 A' 3612 3453   133 A'   3320  
3 A' 3141 3002   12 A'   2990  
4 A' 1662 1589   -23 A'   1612  
5 A' 1483 1417   -26 A'   1443  
6 A' 1322 1263   -62 A'   1325  
7 A' 1154 1103   -22 A'   1125  
8 A' 900 860   17 A'   843  
9 A' 436 417   -22 A'   439  
10 A" 981 937   -48 A"   985  
11 A" 625 597   -73 A"   670  
12 A" 301 288   -105 A"   393  
The calculated vibrational frequencies were scaled by 0.9558

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.