return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

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

MP2/CEP-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' 3187 3026           
2 A' 3117 2960           
3 A' 3110 2952           
4 A' 3087 2931           
5 A' 1546 1468           
6 A' 1539 1461           
7 A' 1523 1446           
8 A' 1464 1390           
9 A' 1447 1374           
10 A' 1351 1282   -180 A"   1462  
11 A' 1164 1106           
12 A' 1084 1029           
13 A' 1052 998   -393 A'   1391  
14 A' 916 870           
15 A' 448 425   -876 A"   1301  
16 A' 265 252   -1002 A"   1253  
17 A" 3199 3037           
18 A" 3179 3018   1908 A'   1110  
19 A" 3168 3008   1977 A'   1031  
20 A" 1531 1454   403 A'   1051  
21 A" 1342 1274   390 A'   884  
22 A" 1286 1221   331 A"   890  
23 A" 1208 1147           
24 A" 912 865   415 A'   450  
25 A" 776 736   466 A'   270  
26 A" 231 219   9 A"   210  
27 A" 131 125   -4 A"   129  
The calculated vibrational frequencies were scaled by 0.9494

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.