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

MP2/6-31G*

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' 3523 3322   -10 A'   3332  
2 A' 3205 3023   35 A'   2988  
3 A' 3115 2937    A'      
4 A' 3104 2927    A'      
5 A' 2168 2044   -72 A'   2116  
6 A' 1568 1479   9 A'   1470  
7 A' 1545 1457   11 A'   1446  
8 A' 1469 1386   1 A'   1385  
9 A' 1395 1315   -7 A'   1322  
10 A' 1127 1062   -8 A'   1070  
11 A' 1063 1002   -6 A'   1008  
12 A' 871 822   -18 A'   840  
13 A' 555 524   -110 A'   634  
14 A' 464 437   -72 A'   509  
15 A' 175 165   -32 A'   197  
16 A" 3215 3032   44 A"   2988  
17 A" 3149 2970   31 A"   2939  
18 A" 1560 1471   9 A"   1462  
19 A" 1327 1252   -9 A"   1261  
20 A" 1143 1078   -12 A"   1090  
21 A" 811 765   -17 A"   782  
22 A" 523 493   -137 A"   630  
23 A" 324 305   -38 A"   344  
24 A" 209 197   -16 A"   213  
The calculated vibrational frequencies were scaled by 0.943

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.