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

PBE1PBE/aug-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 A' 3127 3007           
2 A' 3055 2937           
3 A' 3044 2927           
4 A' 3036 2919           
5 A' 1511 1453           
6 A' 1499 1441           
7 A' 1485 1428           
8 A' 1421 1366           
9 A' 1408 1353           
10 A' 1328 1277   -185 A"   1462  
11 A' 1145 1101           
12 A' 1082 1040           
13 A' 1053 1013   -378 A'   1391  
14 A' 908 873           
15 A' 454 436   -865 A"   1301  
16 A' 266 256   -997 A"   1253  
17 A" 3118 2998           
18 A" 3096 2977   1867 A'   1110  
19 A" 3074 2956   1925 A'   1031  
20 A" 1494 1436   385 A'   1051  
21 A" 1316 1265   381 A'   884  
22 A" 1268 1219   329 A"   890  
23 A" 1188 1142           
24 A" 892 857   407 A'   450  
25 A" 759 730   460 A'   270  
26 A" 228 219   9 A"   210  
27 A" 125 120   -9 A"   129  
The calculated vibrational frequencies were scaled by 0.9615

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.