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

B2PLYP/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 3136 3003           
2 A1 3042 2913   22 A1   2891  
3 A1 1471 1409   -12 A1   1421  
4 A1 1326 1270   -34 A1   1304  
5 A1 970 929   -17 A1   946  
6 A1 650 622   -28 A1   650  
7 A1 293 281   -18 A1   299  
8 A2 3149 3016    A2      
9 A2 1447 1385   -36 A2   1421  
10 A2 786 752    A2      
11 A2 177 170    A2      
12 E 3150 3016   50 E   2966  
13 E 3136 3004   52 E   2952  
14 E 3044 2915   24 E   2891  
15 E 1462 1400   -21 E   1421  
16 E 1451 1390   -31 E   1421  
17 E 1300 1245   -47 E   1292  
18 E 954 913   -33 E   946  
19 E 837 801   -130 E   931  
20 E 706 676   -28 E   704  
21 E 250 239    E      
22 E 205 197   -62 E   259  
The calculated vibrational frequencies were scaled by 0.9577

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.