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Compare vibrational frequencies in CCCBDB for CH3CHFCH3 (2-Fluoropropane)

PBEPBE/STO-3G

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 A' 3424 3128   132 A'   2996  
2 A' 3422 3126   137 A'   2989  
3 A' 3248 2967   13 A'   2954  
4 A' 3139 2868   -64 A'   2932  
5 A' 1647 1505   32 A'   1473  
6 A' 1637 1496   31 A'   1465  
7 A' 1517 1386   -16 A'   1402  
8 A' 1450 1325   -13 A'   1338  
9 A' 1250 1142   -41 A'   1183  
10 A' 1226 1120   -29 A'   1149  
11 A' 1014 926   8 A'   918  
12 A' 846 773   -44 A'   817  
13 A' 472 432   -48 A'   480  
14 A' 340 311   -46 A'   357  
15 A' 205 187   -75 A'   262  
16 A" 3422 3126   130 A"   2996  
17 A" 3420 3124   135 A"   2989  
18 A" 3247 2967   35 A"   2932  
19 A" 1636 1494   46 A"   1448  
20 A" 1631 1490   40 A"   1450  
21 A" 1499 1370   -15 A"   1385  
22 A" 1419 1297   -48 A"   1345  
23 A" 1165 1065   -39 A"   1104  
24 A" 980 895   -46 A"   941  
25 A" 964 881   -47 A"   928  
26 A" 385 352   -63 A"   415  
27 A" 170 156   -87 A"   243  
The calculated vibrational frequencies were scaled by 0.9136

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.