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

wB97X-D/cc-pVDZ

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' 3149 3000           
2 A' 3068 2923           
3 A' 3051 2907           
4 A' 3039 2894           
5 A' 1507 1436           
6 A' 1495 1424           
7 A' 1481 1410           
8 A' 1442 1373           
9 A' 1407 1340           
10 A' 1329 1266   -196 A"   1462  
11 A' 1145 1091           
12 A' 1094 1042           
13 A' 1061 1011   -380 A'   1391  
14 A' 909 866           
15 A' 455 434   -867 A"   1301  
16 A' 272 259   -994 A"   1253  
17 A" 3136 2988           
18 A" 3115 2967   1857 A'   1110  
19 A" 3088 2941   1910 A'   1031  
20 A" 1478 1408   357 A'   1051  
21 A" 1317 1255   371 A'   884  
22 A" 1271 1210   320 A"   890  
23 A" 1192 1135           
24 A" 896 854   404 A'   450  
25 A" 779 742   472 A'   270  
26 A" 232 221   11 A"   210  
27 A" 136 130   1 A"   129  
The calculated vibrational frequencies were scaled by 0.9526

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.