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

Compare vibrational frequencies in CCCBDB for C6H10 (2-Hexyne)

MP2/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3011 39 A' 2972  
2 A 3010 55 A' 2955  
3 A 2935 4 A' 2931  
4 A 2919 -0 A' 2919  
5 A 2917 14 A' 2903  
6 A 2908 28 A' 2880  
7 A 2150 -38 A' 2188  
8 A 1490 28 A' 1462  
9 A 1481 34 A' 1447  
10 A 1478 43 A' 1435  
11 A 1471 21 A' 1450  
12 A 1424 34 A' 1390  
13 A 1406 24 A' 1382  
14 A 1370 22 A' 1348  
15 A 1304 22 A' 1282  
16 A 1123 -12 A' 1135  
17 A 1091 -6 A' 1097  
18 A 1062 26 A' 1036  
19 A 1012 -20 A' 1032  
20 A 863 -30 A' 893  
21 A 718 -21 A' 739  
22 A 443 -35 A' 478  
23 A 315 -44 A' 359  
24 A 252 -20 A' 272  
25 A 89 -26 A' 115  
26 A 3012 40 A" 2972  
27 A 3011 16 A" 2995  
28 A 2988 46 A" 2942  
29 A 2963 26 A" 2937  
30 A 1488 35 A" 1453  
31 A 1481 31 A" 1450  
32 A 1292 -102 A" 1394  
33 A 1245 14 A" 1231  
34 A 1127 36 A" 1091  
35 A 1062 30 A" 1032  
36 A 879 13 A" 866  
37 A 741 1 A" 740  
38 A 335 -57 A" 392  
39 A 218 -20 A" 238  
40 A 198 -22 A" 220  
41 A 76 -12 A" 88  
42 A 7   A"   free rotor
The calculated vibrational frequencies were scaled by 0.9653

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.