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 CHONH2 (formamide)

CISD/3-21G*

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' 3746 3500   -63 A'   3564  
2 A' 3617 3379   -60 A'   3439  
3 A' 3036 2837   -17 A'   2854  
4 A' 1797 1679   -75 A'   1754  
5 A' 1731 1617   40 A'   1577  
6 A' 1497 1399   9 A'   1390  
7 A' 1294 1210   -49 A'   1258  
8 A' 1093 1021   -25 A'   1046  
9 A' 586 547   -34 A'   581  
10 A" 1114 1041   20 A"   1021  
11 A" 655 612   9 A"   603  
12 A" 455 425   136 A"   289  
The calculated vibrational frequencies were scaled by 0.9344

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.