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Compare vibrational frequencies in CCCBDB for NH2BHNH2 (diaminoborane)

B2PLYP=FULLultrafine/6-31G*

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 3738 3546   -5 A1   3551  
2 A1 3634 3447   -11 A1   3458  
3 A1 2662 2526   9 A1   2516  
4 A1 1683 1597   -62 A1   1659  
5 A1 1207 1145   -32 A1   1177  
6 A1 933 885   -48 A1   933  
7 A1 394 374   -28 A1   402  
8 A2 466 442           
9 A2 260 246           
10 B1 941 893   -22 B1   914  
11 B1 614 583   -3 B1   586  
12 B1 338 321   -101 B1   422  
13 B2 3739 3547   -9 B2   3556  
14 B2 3633 3446   -18 B2   3464  
15 B2 1684 1597   -8 B2   1605  
16 B2 1450 1375   -18 B2   1393  
17 B2 1112 1055   -296 B2   1351  
18 B2 819 777   -56 B2   833  
The calculated vibrational frequencies were scaled by 0.9487

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.