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Compare vibrational frequencies in CCCBDB for CHCCH2CH3 (1-Butyne)

QCISD(T)/6-31G*

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' 3472 3331   -1 A'   3332  
2 A' 3137 3010   22 A'   2988  
3 A' 3059 2935    A'      
4 A' 3047 2923    A'      
5 A' 2188 2099   -17 A'   2116  
6 A' 1547 1484   14 A'   1470  
7 A' 1527 1465   19 A'   1446  
8 A' 1454 1395   10 A'   1385  
9 A' 1382 1326   4 A'   1322  
10 A' 1113 1067   -3 A'   1070  
11 A' 1048 1005   -3 A'   1008  
12 A' 856 821   -19 A'   840  
13 A' 542 520   -114 A'   634  
14 A' 450 432   -77 A'   509  
15 A' 168 161   -35 A'   197  
16 A" 3146 3018   30 A"   2988  
17 A" 3084 2958   19 A"   2939  
18 A" 1538 1476   14 A"   1462  
19 A" 1312 1258   -3 A"   1261  
20 A" 1129 1083   -7 A"   1090  
21 A" 799 767   -15 A"   782  
22 A" 508 487   -143 A"   630  
23 A" 312 300   -44 A"   344  
24 A" 202 193   -19 A"   213  
The calculated vibrational frequencies were scaled by 0.9593

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.