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

CCSD(T)/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' 3172 3043           
2 A' 3101 2975           
3 A' 3096 2970           
4 A' 3080 2955           
5 A' 1558 1495           
6 A' 1544 1482           
7 A' 1531 1470           
8 A' 1456 1397           
9 A' 1454 1395           
10 A' 1355 1301   -161 A"   1462  
11 A' 1159 1112           
12 A' 1077 1033           
13 A' 1039 997   -394 A'   1391  
14 A' 916 879           
15 A' 450 431   -870 A"   1301  
16 A' 269 258   -995 A"   1253  
17 A" 3170 3042           
18 A" 3154 3027   1917 A'   1110  
19 A" 3136 3010   1979 A'   1031  
20 A" 1538 1476   425 A'   1051  
21 A" 1333 1279   395 A'   884  
22 A" 1285 1233   343 A"   890  
23 A" 1210 1161           
24 A" 908 871   421 A'   450  
25 A" 773 741   471 A'   270  
26 A" 228 219   9 A"   210  
27 A" 126 121   -8 A"   129  
The calculated vibrational frequencies were scaled by 0.9596

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.