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

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

MP2/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3004 32 A' 2972  
2 A 2992 37 A' 2955  
3 A 2931 0 A' 2931  
4 A 2922 3 A' 2919  
5 A 2920 17 A' 2903  
6 A 2901 21 A' 2880  
7 A 2155 -33 A' 2188  
8 A 1513 51 A' 1462  
9 A 1501 54 A' 1447  
10 A 1494 59 A' 1435  
11 A 1493 43 A' 1450  
12 A 1428 38 A' 1390  
13 A 1420 38 A' 1382  
14 A 1367 19 A' 1348  
15 A 1304 22 A' 1282  
16 A 1127 -8 A' 1135  
17 A 1100 3 A' 1097  
18 A 1048 12 A' 1036  
19 A 1020 -12 A' 1032  
20 A 876 -17 A' 893  
21 A 722 -17 A' 739  
22 A 483 5 A' 478  
23 A 315 -44 A' 359  
24 A 249 -23 A' 272  
25 A 91 -24 A' 115  
26 A 3002 30 A" 2972  
27 A 2996 1 A" 2995  
28 A 2974 32 A" 2942  
29 A 2934 -3 A" 2937  
30 A 1505 52 A" 1453  
31 A 1494 44 A" 1450  
32 A 1305 -89 A" 1394  
33 A 1258 27 A" 1231  
34 A 1116 25 A" 1091  
35 A 1060 28 A" 1032  
36 A 876 10 A" 866  
37 A 735 -5 A" 740  
38 A 228 -164 A" 392  
39 A 207 -31 A" 238  
40 A 141 -79 A" 220  
41 A 71 -17 A" 88  
42 A 26   A"   free rotor
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.