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)

mPW1PW91/aug-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 3138 3007           
2 A1 3043 2916   25 A1   2891  
3 A1 1454 1394   -27 A1   1421  
4 A1 1309 1254   -50 A1   1304  
5 A1 957 917   -29 A1   946  
6 A1 654 627   -23 A1   650  
7 A1 293 281   -18 A1   299  
8 A2 3155 3023    A2      
9 A2 1426 1366   -55 A2   1421  
10 A2 774 742    A2      
11 A2 164 157    A2      
12 E 3155 3023   57 E   2966  
13 E 3139 3008   56 E   2952  
14 E 3045 2918   27 E   2891  
15 E 1443 1383   -38 E   1421  
16 E 1432 1372   -49 E   1421  
17 E 1282 1229   -63 E   1292  
18 E 945 906   -40 E   946  
19 E 822 788   -143 E   931  
20 E 714 684   -20 E   704  
21 E 249 239    E      
22 E 205 197   -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.