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

BLYP/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' 3040 3015           
2 A' 2971 2947           
3 A' 2967 2943           
4 A' 2939 2915           
5 A' 1515 1502           
6 A' 1500 1487           
7 A' 1486 1474           
8 A' 1413 1402           
9 A' 1400 1388           
10 A' 1313 1302   -160 A"   1462  
11 A' 1112 1103           
12 A' 1023 1015           
13 A' 1002 994   -397 A'   1391  
14 A' 878 871           
15 A' 434 431   -870 A"   1301  
16 A' 258 256   -997 A"   1253  
17 A" 3030 3005           
18 A" 3003 2979   1869 A'   1110  
19 A" 2972 2948   1917 A'   1031  
20 A" 1495 1483   432 A'   1051  
21 A" 1294 1284   400 A'   884  
22 A" 1244 1234   344 A"   890  
23 A" 1173 1163           
24 A" 882 875   425 A'   450  
25 A" 758 751   481 A'   270  
26 A" 230 228   18 A"   210  
27 A" 127 126   -3 A"   129  
The calculated vibrational frequencies were scaled by 0.9919

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.