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 H2CNCN (cyanamide, methylene)

mPW1PW91/3-21G*

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' 3235 3072   -65 A'   3137  
2 A' 3108 2952   744 A'   2208  
3 A' 2303 2187   566 A'   1621  
4 A' 1701 1616   160 A'   1456  
5 A' 1552 1473           
6 A' 1236 1174   -41 A'   1215  
7 A' 933 886           
8 A' 619 587           
9 A' 261 247           
10 A" 1120 1064   -26 A"   1090  
11 A" 804 764           
12 A" 412 391           
The calculated vibrational frequencies were scaled by 0.9496

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.