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

mPW1PW91/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 3147 3016           
2 A1 3047 2920   29 A1   2891  
3 A1 1459 1398   -23 A1   1421  
4 A1 1314 1259   -45 A1   1304  
5 A1 964 924   -22 A1   946  
6 A1 656 629   -21 A1   650  
7 A1 294 282   -17 A1   299  
8 A2 3161 3029    A2      
9 A2 1432 1372   -49 A2   1421  
10 A2 778 745    A2      
11 A2 177 170    A2      
12 E 3161 3029   63 E   2966  
13 E 3148 3017   65 E   2952  
14 E 3049 2922   31 E   2891  
15 E 1449 1388   -33 E   1421  
16 E 1437 1377   -44 E   1421  
17 E 1287 1233   -59 E   1292  
18 E 948 908   -38 E   946  
19 E 827 793   -138 E   931  
20 E 714 684   -20 E   704  
21 E 250 239    E      
22 E 206 197   -62 E   259  
The calculated vibrational frequencies were scaled by 0.9583

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.