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

LSDA/cc-pVTZ

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 3042 3009           
2 A1 2943 2911   20 A1   2891  
3 A1 1400 1385   -36 A1   1421  
4 A1 1254 1240   -64 A1   1304  
5 A1 923 913   -33 A1   946  
6 A1 665 657   7 A1   650  
7 A1 278 275   -24 A1   299  
8 A2 3067 3034    A2      
9 A2 1366 1351   -70 A2   1421  
10 A2 743 735    A2      
11 A2 174 172    A2      
12 E 3066 3032   66 E   2966  
13 E 3044 3011   59 E   2952  
14 E 2949 2917   26 E   2891  
15 E 1386 1371   -50 E   1421  
16 E 1377 1362   -59 E   1421  
17 E 1230 1216   -76 E   1292  
18 E 914 904   -42 E   946  
19 E 793 785   -146 E   931  
20 E 720 712   8 E   704  
21 E 240 237    E      
22 E 200 198   -61 E   259  
The calculated vibrational frequencies were scaled by 0.9891

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.