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

HSEh1PBE/6-311G**

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' 3132 3008           
2 A' 3059 2938           
3 A' 3047 2926           
4 A' 3040 2920           
5 A' 1517 1457           
6 A' 1504 1445           
7 A' 1491 1432           
8 A' 1436 1379           
9 A' 1413 1357           
10 A' 1333 1281   -181 A"   1462  
11 A' 1149 1103           
12 A' 1085 1042           
13 A' 1057 1015   -376 A'   1391  
14 A' 909 873           
15 A' 454 436   -865 A"   1301  
16 A' 265 254   -999 A"   1253  
17 A" 3123 2999           
18 A" 3102 2979   1869 A'   1110  
19 A" 3081 2959   1928 A'   1031  
20 A" 1498 1439   388 A'   1051  
21 A" 1318 1266   382 A'   884  
22 A" 1271 1221   331 A"   890  
23 A" 1194 1146           
24 A" 896 860   410 A'   450  
25 A" 772 741   471 A'   270  
26 A" 235 225   15 A"   210  
27 A" 125 120   -9 A"   129  
The calculated vibrational frequencies were scaled by 0.9604

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.