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

PBEPBEultrafine/6-31+G**

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' 3064 3029           
2 A' 2987 2953           
3 A' 2977 2943           
4 A' 2968 2934           
5 A' 1468 1452           
6 A' 1459 1442           
7 A' 1449 1433           
8 A' 1372 1357           
9 A' 1367 1351           
10 A' 1283 1268   -194 A"   1462  
11 A' 1106 1093           
12 A' 1027 1016           
13 A' 995 984   -407 A'   1391  
14 A' 878 868           
15 A' 435 430   -871 A"   1301  
16 A' 258 255   -998 A"   1253  
17 A" 3054 3019           
18 A" 3034 2999   1889 A'   1110  
19 A" 3012 2978   1947 A'   1031  
20 A" 1458 1441   390 A'   1051  
21 A" 1273 1258   374 A'   884  
22 A" 1223 1209   319 A"   890  
23 A" 1145 1132           
24 A" 869 859   409 A'   450  
25 A" 745 737   467 A'   270  
26 A" 225 223   13 A"   210  
27 A" 123 121   -8 A"   129  
The calculated vibrational frequencies were scaled by 0.9886

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.