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

PBEPBE/3-21G*

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 3041 2900           
2 A1 2956 2818   -73 A1   2891  
3 A1 1508 1437   16 A1   1421  
4 A1 1356 1292   -12 A1   1304  
5 A1 995 948   2 A1   946  
6 A1 639 609   -41 A1   650  
7 A1 296 283   -16 A1   299  
8 A2 3052 2910    A2      
9 A2 1473 1405   -16 A2   1421  
10 A2 808 770    A2      
11 A2 178 169    A2      
12 E 3052 2910   -56 E   2966  
13 E 3040 2898   -54 E   2952  
14 E 2958 2820   -71 E   2891  
15 E 1492 1423   2 E   1421  
16 E 1485 1416   -5 E   1421  
17 E 1329 1267   -25 E   1292  
18 E 973 928   -18 E   946  
19 E 855 815   -116 E   931  
20 E 694 661   -43 E   704  
21 E 249 238    E      
22 E 202 193   -66 E   259  
The calculated vibrational frequencies were scaled by 0.9535

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.