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

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

B1B95/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3099 127 A' 2972  
2 A 3065 110 A' 2955  
3 A 2981 50 A' 2931  
4 A 2947 28 A' 2919  
5 A 2946 43 A' 2903  
6 A 2925 45 A' 2880  
7 A 2295 107 A' 2188  
8 A 1496 34 A' 1462  
9 A 1474 27 A' 1447  
10 A 1462 27 A' 1435  
11 A 1452 2 A' 1450  
12 A 1394 4 A' 1390  
13 A 1378 -4 A' 1382  
14 A 1344 -4 A' 1348  
15 A 1246 -36 A' 1282  
16 A 1098 -37 A' 1135  
17 A 1067 -30 A' 1097  
18 A 1013 -23 A' 1036  
19 A 1008 -24 A' 1032  
20 A 868 -25 A' 893  
21 A 717 -22 A' 739  
22 A 458 -20 A' 478  
23 A 310 -49 A' 359  
24 A 256 -16 A' 272  
25 A 93 -22 A' 115  
26 A 3100 128 A" 2972  
27 A 3074 79 A" 2995  
28 A 3065 123 A" 2942  
29 A 3033 96 A" 2937  
30 A 1488 35 A" 1453  
31 A 1462 12 A" 1450  
32 A 1256 -138 A" 1394  
33 A 1203 -28 A" 1231  
34 A 1071 -20 A" 1091  
35 A 1008 -24 A" 1032  
36 A 838 -28 A" 866  
37 A 702 -38 A" 740  
38 A 373 -19 A" 392  
39 A 208 -30 A" 238  
40 A 198 -22 A" 220  
41 A 70 -18 A" 88  
42 A 31   A"   free rotor
The calculated vibrational frequencies were scaled by 0.883

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.