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

MP3=FULL/aug-cc-pVDZ

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' 3154 3154           
2 A' 3086 3086           
3 A' 3081 3081           
4 A' 3063 3063           
5 A' 1518 1518           
6 A' 1507 1507           
7 A' 1491 1491           
8 A' 1439 1439           
9 A' 1413 1413           
10 A' 1333 1333   -129 A"   1462  
11 A' 1147 1147           
12 A' 1090 1090           
13 A' 1055 1055   -336 A'   1391  
14 A' 906 906           
15 A' 451 451   -850 A"   1301  
16 A' 269 269   -984 A"   1253  
17 A" 3152 3152           
18 A" 3135 3135   2025 A'   1110  
19 A" 3120 3120   2089 A'   1031  
20 A" 1498 1498   447 A'   1051  
21 A" 1319 1319   435 A'   884  
22 A" 1273 1273   383 A"   890  
23 A" 1194 1194           
24 A" 893 893   443 A'   450  
25 A" 762 762   492 A'   270  
26 A" 228 228   18 A"   210  
27 A" 127 127   -2 A"   129  
The calculated vibrational frequencies were scaled by 1

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.