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

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

CISD/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3007 45 A 2962  
2 A 2990 49 A 2941  
3 A 2956 43 A 2913  
4 A 2934 59 A 2875  
5 A 1548 60 A 1488  
6 A 1504 42 A 1462  
7 A 1371 7 A 1365  
8 A 1342 34 A 1308  
9 A 1237 10 A 1227  
10 A 1170 -8 A 1178  
11 A 1139 -3 A 1142  
12 A 997 -32 A 1029  
13 A 869 -50 A 919  
14 A 868 -27 A 895  
15 A 813 -27 A 840  
16 A 640 -17 A 657  
17 A 248 -38 A 286  
18 A 3018 46 B 2972  
19 A 2988 54 B 2934  
20 A 2956 44 B 2912  
21 A 2930 72 B 2858  
22 A 1536 59 B 1477  
23 A 1499 49 B 1450  
24 A 1338 4 B 1334  
25 A 1319 27 B 1292  
26 A 1244 0 B 1244  
27 A 1144 -18 B 1162  
28 A 1055 -15 B 1070  
29 A 958 3 B 955  
30 A 872 -38 B 910  
31 A 863 -2 B 865  
32 A 559 -32 B 591  
33 A 52 -85 B 137  
The calculated vibrational frequencies were scaled by 0.939

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.