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

CCSD(T)/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' 3119 3040           
2 A' 3053 2976           
3 A' 3040 2963           
4 A' 3035 2958           
5 A' 1528 1489           
6 A' 1515 1477           
7 A' 1499 1462           
8 A' 1442 1406           
9 A' 1417 1381           
10 A' 1338 1304   -158 A"   1462  
11 A' 1147 1118           
12 A' 1091 1064           
13 A' 1050 1024   -367 A'   1391  
14 A' 907 884           
15 A' 453 442   -859 A"   1301  
16 A' 266 259   -994 A"   1253  
17 A" 3113 3035           
18 A" 3094 3016   1906 A'   1110  
19 A" 3078 3000   1969 A'   1031  
20 A" 1509 1471   420 A'   1051  
21 A" 1326 1292   408 A'   884  
22 A" 1280 1248   358 A"   890  
23 A" 1201 1171           
24 A" 897 875   425 A'   450  
25 A" 765 746   476 A'   270  
26 A" 228 222   12 A"   210  
27 A" 129 126   -3 A"   129  
The calculated vibrational frequencies were scaled by 0.9748

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.