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

B3LYP/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 3104 3011           
2 A1 3016 2926   35 A1   2891  
3 A1 1454 1411   -10 A1   1421  
4 A1 1312 1273   -31 A1   1304  
5 A1 961 932   -14 A1   946  
6 A1 634 615   -35 A1   650  
7 A1 295 286   -13 A1   299  
8 A2 3116 3023    A2      
9 A2 1429 1386   -35 A2   1421  
10 A2 779 756    A2      
11 A2 176 171    A2      
12 E 3117 3023   57 E   2966  
13 E 3104 3011   59 E   2952  
14 E 3017 2927   36 E   2891  
15 E 1445 1402   -19 E   1421  
16 E 1434 1391   -30 E   1421  
17 E 1285 1247   -45 E   1292  
18 E 944 916   -30 E   946  
19 E 827 802   -129 E   931  
20 E 689 669   -35 E   704  
21 E 248 241    E      
22 E 204 198   -61 E   259  
The calculated vibrational frequencies were scaled by 0.97

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.