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Compare vibrational frequencies in CCCBDB for P(CH3)3 (trimethylphosphine)

PBEPBE/6-31G

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 A1 3089 3046           
2 A1 2985 2944   53 A1   2891  
3 A1 1486 1466   45 A1   1421  
4 A1 1342 1323   19 A1   1304  
5 A1 986 973   27 A1   946  
6 A1 598 590   -60 A1   650  
7 A1 275 271   -28 A1   299  
8 A2 3104 3061    A2      
9 A2 1457 1437   16 A2   1421  
10 A2 821 810    A2      
11 A2 159 157    A2      
12 E 3104 3062   96 E   2966  
13 E 3088 3046   94 E   2952  
14 E 2987 2946   55 E   2891  
15 E 1475 1454   33 E   1421  
16 E 1467 1447   26 E   1421  
17 E 1313 1294   2 E   1292  
18 E 972 959   13 E   946  
19 E 856 844   -87 E   931  
20 E 662 653   -51 E   704  
21 E 234 231    E      
22 E 185 182   -77 E   259  
The calculated vibrational frequencies were scaled by 0.9862

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.