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

QCISD/6-311G*

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' 3045 2916   -0 A1'   2916  
2 A1' 2356 2256   16 A1'   2240  
3 A1' 1452 1390   10 A1'   1380  
4 A1' 723 692   -33 A1'   725  
5 A1" 11 11           
6 A2" 3045 2916   -22 A2"   2938  
7 A2" 1448 1387   5 A2"   1382  
8 A2" 1181 1131   -21 A2"   1152  
9 E' 3116 2984   11 E'   2973  
10 E' 1514 1450   -6 E'   1456  
11 E' 1074 1028   -26 E'   1054  
12 E' 198 189   -24 E'   213  
13 E" 3117 2984   18 E"   2966  
14 E" 1514 1449   1 E"   1448  
15 E" 1033 989   -40 E"   1029  
16 E" 240 229   -142 E"   371  
The calculated vibrational frequencies were scaled by 0.9574

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.