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Compare vibrational frequencies in CCCBDB for CH3CCCH3 (2-Butyne)

BLYP/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 A1' 2943 2937   21 A1'   2916  
2 A1' 2276 2272   32 A1'   2240  
3 A1' 1357 1355   -25 A1'   1380  
4 A1' 705 704   -21 A1'   725  
5 A1" 17 17           
6 A2" 2943 2938   -0 A2"   2938  
7 A2" 1354 1351   -31 A2"   1382  
8 A2" 1141 1139   -13 A2"   1152  
9 E' 3000 2994   21 E'   2973  
10 E' 1414 1411   -45 E'   1456  
11 E' 1020 1018   -36 E'   1054  
12 E' 184 183   -30 E'   213  
13 E" 3001 2995   29 E"   2966  
14 E" 1413 1411   -37 E"   1448  
15 E" 981 980   -49 E"   1029  
16 E" 221 220   -151 E"   371  
The calculated vibrational frequencies were scaled by 0.9981

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.