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 P(CH3)3 (trimethylphosphine)

PBEPBEultrafine/cc-pVDZ

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 3051 3034           
2 A1 2954 2936   45 A1   2891  
3 A1 1404 1395   -26 A1   1421  
4 A1 1257 1249   -55 A1   1304  
5 A1 926 920   -26 A1   946  
6 A1 627 623   -27 A1   650  
7 A1 281 279   -20 A1   299  
8 A2 3069 3051    A2      
9 A2 1377 1369   -52 A2   1421  
10 A2 749 745    A2      
11 A2 180 179    A2      
12 E 3068 3051   85 E   2966  
13 E 3052 3035   83 E   2952  
14 E 2956 2939   48 E   2891  
15 E 1393 1385   -36 E   1421  
16 E 1383 1375   -46 E   1421  
17 E 1230 1223   -69 E   1292  
18 E 910 905   -41 E   946  
19 E 796 792   -139 E   931  
20 E 681 677   -27 E   704  
21 E 240 239    E      
22 E 200 199   -60 E   259  
The calculated vibrational frequencies were scaled by 0.9942

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.