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

MP2=FULL/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' 3483 3309   -23 A'   3332  
2 A' 3153 2996   8 A'   2988  
3 A' 3068 2915    A'      
4 A' 3053 2901    A'      
5 A' 2115 2010   -106 A'   2116  
6 A' 1578 1499   29 A'   1470  
7 A' 1561 1483   37 A'   1446  
8 A' 1485 1411   26 A'   1385  
9 A' 1408 1337   15 A'   1322  
10 A' 1132 1075   5 A'   1070  
11 A' 1041 990   -18 A'   1008  
12 A' 845 803   -37 A'   840  
13 A' 569 541   -93 A'   634  
14 A' 463 440   -69 A'   509  
15 A' 147 139   -57 A'   197  
16 A" 3162 3005   17 A"   2988  
17 A" 3090 2936   -3 A"   2939  
18 A" 1569 1490   28 A"   1462  
19 A" 1334 1268   7 A"   1261  
20 A" 1157 1100   10 A"   1090  
21 A" 821 780   -2 A"   782  
22 A" 540 513   -117 A"   630  
23 A" 304 289   -55 A"   344  
24 A" 153 145   -67 A"   213  
The calculated vibrational frequencies were scaled by 0.9501

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.