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

B3LYPultrafine/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' 3114 2998           
2 A' 3049 2936           
3 A' 3042 2929           
4 A' 3035 2922           
5 A' 1521 1464           
6 A' 1511 1455           
7 A' 1500 1444           
8 A' 1426 1373           
9 A' 1420 1367           
10 A' 1334 1284   -178 A"   1462  
11 A' 1136 1093           
12 A' 1046 1007           
13 A' 1018 980   -411 A'   1391  
14 A' 900 866           
15 A' 445 428   -873 A"   1301  
16 A' 268 258   -995 A"   1253  
17 A" 3111 2995           
18 A" 3094 2979   1869 A'   1110  
19 A" 3075 2961   1930 A'   1031  
20 A" 1507 1451   400 A'   1051  
21 A" 1316 1267   383 A'   884  
22 A" 1267 1219   329 A"   890  
23 A" 1188 1144           
24 A" 897 864   414 A'   450  
25 A" 767 739   469 A'   270  
26 A" 230 222   12 A"   210  
27 A" 126 121   -8 A"   129  
The calculated vibrational frequencies were scaled by 0.9627

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.