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

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 A' 3164 3001           
2 A' 3091 2932           
3 A' 3081 2923           
4 A' 3073 2916           
5 A' 1576 1496           
6 A' 1559 1479           
7 A' 1545 1466           
8 A' 1477 1401           
9 A' 1463 1388           
10 A' 1368 1298   -164 A"   1462  
11 A' 1165 1105           
12 A' 1094 1038           
13 A' 1063 1008   -383 A'   1391  
14 A' 921 873           
15 A' 455 431   -870 A"   1301  
16 A' 270 256   -997 A"   1253  
17 A" 3155 2993           
18 A" 3134 2973   1863 A'   1110  
19 A" 3114 2954   1923 A'   1031  
20 A" 1553 1473   422 A'   1051  
21 A" 1349 1280   396 A'   884  
22 A" 1300 1233   343 A"   890  
23 A" 1226 1163           
24 A" 918 870   420 A'   450  
25 A" 784 743   473 A'   270  
26 A" 238 226   16 A"   210  
27 A" 137 130   1 A"   129  
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.