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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 2992 30 A 2962  
2 A 2976 35 A 2941  
3 A 2942 29 A 2913  
4 A 2920 45 A 2875  
5 A 1540 52 A 1488  
6 A 1497 35 A 1462  
7 A 1364 -0 A 1365  
8 A 1335 27 A 1308  
9 A 1231 4 A 1227  
10 A 1164 -14 A 1178  
11 A 1133 -9 A 1142  
12 A 992 -37 A 1029  
13 A 865 -54 A 919  
14 A 864 -31 A 895  
15 A 809 -31 A 840  
16 A 637 -20 A 657  
17 A 247 -39 A 286  
18 A 3003 31 B 2972  
19 A 2974 40 B 2934  
20 A 2942 30 B 2912  
21 A 2915 57 B 2858  
22 A 1528 51 B 1477  
23 A 1491 42 B 1450  
24 A 1331 -3 B 1334  
25 A 1313 21 B 1292  
26 A 1238 -6 B 1244  
27 A 1138 -24 B 1162  
28 A 1050 -20 B 1070  
29 A 954 -1 B 955  
30 A 868 -42 B 910  
31 A 859 -6 B 865  
32 A 556 -35 B 591  
33 A 52 -85 B 137  
The calculated vibrational frequencies were scaled by 0.9344

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.