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

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

MP2/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3001 29 A' 2972  
2 A 2989 34 A' 2955  
3 A 2949 18 A' 2931  
4 A 2929 10 A' 2919  
5 A 2928 25 A' 2903  
6 A 2918 38 A' 2880  
7 A 2165 -23 A' 2188  
8 A 1527 65 A' 1462  
9 A 1514 67 A' 1447  
10 A 1513 78 A' 1435  
11 A 1498 48 A' 1450  
12 A 1424 34 A' 1390  
13 A 1419 37 A' 1382  
14 A 1355 7 A' 1348  
15 A 1299 17 A' 1282  
16 A 1095 -40 A' 1135  
17 A 1072 -25 A' 1097  
18 A 1059 23 A' 1036  
19 A 975 -57 A' 1032  
20 A 854 -39 A' 893  
21 A 707 -32 A' 739  
22 A 423 -55 A' 478  
23 A 307 -52 A' 359  
24 A 203 -69 A' 272  
25 A 87 -28 A' 115  
26 A 3007 35 A" 2972  
27 A 2990 -5 A" 2995  
28 A 2984 42 A" 2942  
29 A 2952 15 A" 2937  
30 A 1524 71 A" 1453  
31 A 1513 63 A" 1450  
32 A 1322 -72 A" 1394  
33 A 1267 36 A" 1231  
34 A 1127 36 A" 1091  
35 A 1059 27 A" 1032  
36 A 879 13 A" 866  
37 A 731 -9 A" 740  
38 A 267 -125 A" 392  
39 A 233 -5 A" 238  
40 A 188 -32 A" 220  
41 A 78 -10 A" 88  
42 A 6   A"   free rotor
The calculated vibrational frequencies were scaled by 0.9513

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.