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Compare vibrational frequencies in CCCBDB for CH2FCH2CH3 (1-Fluoropropane)

PBE1PBE/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' 3538 3121           
2 A' 3395 2995           
3 A' 3362 2966           
4 A' 3275 2889           
5 A' 1709 1508           
6 A' 1690 1491           
7 A' 1674 1477           
8 A' 1592 1405           
9 A' 1562 1378           
10 A' 1453 1282   -180 A"   1462  
11 A' 1248 1101           
12 A' 1205 1063           
13 A' 1147 1012   -379 A'   1391  
14 A' 979 864           
15 A' 456 402   -899 A"   1301  
16 A' 279 246   -1007 A"   1253  
17 A" 3537 3120           
18 A" 3505 3092   1982 A'   1110  
19 A" 3373 2975   1944 A'   1031  
20 A" 1701 1500   449 A'   1051  
21 A" 1426 1258   374 A'   884  
22 A" 1378 1215   325 A"   890  
23 A" 1264 1115           
24 A" 973 858   408 A'   450  
25 A" 810 714   444 A'   270  
26 A" 232 205   -5 A"   210  
27 A" 111 98   -31 A"   129  
The calculated vibrational frequencies were scaled by 0.8821

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.