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

Compare vibrational frequencies in CCCBDB for C4H8O (Furan, tetrahydro-)

HF/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 2976 14 A 2962  
2 A 2954 13 A 2941  
3 A 2910 -3 A 2913  
4 A 2899 24 A 2875  
5 A 1526 38 A 1488  
6 A 1495 33 A 1462  
7 A 1386 22 A 1365  
8 A 1342 34 A 1308  
9 A 1236 9 A 1227  
10 A 1185 7 A 1178  
11 A 1159 17 A 1142  
12 A 1032 3 A 1029  
13 A 899 -20 A 919  
14 A 877 -18 A 895  
15 A 829 -11 A 840  
16 A 654 -3 A 657  
17 A 221 -65 A 286  
18 A 2982 10 B 2972  
19 A 2959 25 B 2934  
20 A 2903 -9 B 2912  
21 A 2895 37 B 2858  
22 A 1517 40 B 1477  
23 A 1489 40 B 1450  
24 A 1353 19 B 1334  
25 A 1330 38 B 1292  
26 A 1246 2 B 1244  
27 A 1166 4 B 1162  
28 A 1096 26 B 1070  
29 A 959 4 B 955  
30 A 899 -11 B 910  
31 A 863 -2 B 865  
32 A 575 -16 B 591  
33 A 86 -51 B 137  
The calculated vibrational frequencies were scaled by 0.9125

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.