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 CH3ONO (Methyl nitrite)

PBEPBE/6-311+G(3df,2p)

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' 326 324   -2713 A'   3037  
2 A' 546 542   -2408 A'   2950  
3 A' 824 817   -796 A'   1613  
4 A' 961 953   -501 A'   1454  
5 A' 1134 1124   -284 A'   1408  
6 A' 1381 1370   131 A'   1239  
7 A' 1433 1422   431 A'   991  
8 A' 1643 1629   791 A'   838  
9 A' 2965 2941   2314 A'   627  
10 A' 3091 3066   2720 A'   346  
11 A" 155 153   -2837 A"   2991  
12 A" 371 368   -1070 A"   1438  
13 A" 1111 1102   -41 A"   1143  
14 A" 1419 1408    A"      
15 A" 3032 3007   2821 A"   186  
The calculated vibrational frequencies were scaled by 0.9918

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.