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

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

MP2/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3030 58 A' 2972  
2 A 3021 66 A' 2955  
3 A 2949 18 A' 2931  
4 A 2934 15 A' 2919  
5 A 2933 30 A' 2903  
6 A 2920 40 A' 2880  
7 A 2109 -79 A' 2188  
8 A 1481 19 A' 1462  
9 A 1469 22 A' 1447  
10 A 1465 30 A' 1435  
11 A 1465 15 A' 1450  
12 A 1414 24 A' 1390  
13 A 1402 20 A' 1382  
14 A 1369 21 A' 1348  
15 A 1293 11 A' 1282  
16 A 1117 -18 A' 1135  
17 A 1094 -3 A' 1097  
18 A 1053 17 A' 1036  
19 A 1018 -14 A' 1032  
20 A 867 -26 A' 893  
21 A 711 -28 A' 739  
22 A 491 13 A' 478  
23 A 309 -50 A' 359  
24 A 248 -24 A' 272  
25 A 87 -28 A' 115  
26 A 3030 58 A" 2972  
27 A 3028 33 A" 2995  
28 A 3006 64 A" 2942  
29 A 2989 52 A" 2937  
30 A 1477 24 A" 1453  
31 A 1464 14 A" 1450  
32 A 1295 -99 A" 1394  
33 A 1239 8 A" 1231  
34 A 1108 17 A" 1091  
35 A 1040 8 A" 1032  
36 A 869 3 A" 866  
37 A 734 -6 A" 740  
38 A 211 -181 A" 392  
39 A 195 -43 A" 238  
40 A 155 -65 A" 220  
41 A 52 -36 A" 88  
42 A 25   A"   free rotor
The calculated vibrational frequencies were scaled by 0.9663

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.