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 NH2CN (cyanamide)

MP4/6-311G**

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' 3557 3450   30 A'   3420 NH2 s-str
2 A' 2214 2147   -123 A'   2270 C#N str
3 A' 1637 1587   -8 A'   1595 NH2 scissors
4 A' 1047 1015   -40 A'   1055 C-N str
5 A' 726 704   296 A'   408 NH2 wag 0- 49, 1+ 413.6, 1- 714.1
6 A' 459 446   -41 A'   487 NCN bend
7 A" 3654 3544   64 A"   3480 NH2 a-str
8 A" 1215 1178    A"     NH2 rock
9 A" 386 374   -61 A"   435 NCN bend
The calculated vibrational frequencies were scaled by 0.9697

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.