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IV.C.1. (XIII.D.1.)

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

MP2/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3332 0 A' 3332  
2 A' 3017 29 A' 2988  
3 A' 2935   A'    
4 A' 2921   A'    
5 A' 2023 -93 A' 2116  
6 A' 1510 40 A' 1470  
7 A' 1494 48 A' 1446  
8 A' 1421 36 A' 1385  
9 A' 1347 25 A' 1322  
10 A' 1083 13 A' 1070  
11 A' 996 -12 A' 1008  
12 A' 808 -32 A' 840  
13 A' 546 -88 A' 634  
14 A' 446 -63 A' 509  
15 A' 142 -55 A' 197  
16 A" 3025 37 A" 2988  
17 A" 2956 17 A" 2939  
18 A" 1501 39 A" 1462  
19 A" 1277 16 A" 1261  
20 A" 1107 17 A" 1090  
21 A" 785 3 A" 782  
22 A" 516 -114 A" 630  
23 A" 289 -54 A" 344  
24 A" 143 -70 A" 213  
The calculated vibrational frequencies were scaled by 0.9568

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.