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

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

CID/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 2988 26 A 2962  
2 A 2973 32 A 2941  
3 A 2935 22 A 2913  
4 A 2910 35 A 2875  
5 A 1511 23 A 1488  
6 A 1471 9 A 1462  
7 A 1384 20 A 1365  
8 A 1324 16 A 1308  
9 A 1239 12 A 1227  
10 A 1179 1 A 1178  
11 A 1149 7 A 1142  
12 A 1016 -13 A 1029  
13 A 922 3 A 919  
14 A 909 14 A 895  
15 A 830 -10 A 840  
16 A 650 -7 A 657  
17 A 255 -31 A 286  
18 A 2998 26 B 2972  
19 A 2971 37 B 2934  
20 A 2935 23 B 2912  
21 A 2905 47 B 2858  
22 A 1499 22 B 1477  
23 A 1460 11 B 1450  
24 A 1348 14 B 1334  
25 A 1291 -1 B 1292  
26 A 1236 -8 B 1244  
27 A 1175 13 B 1162  
28 A 1129 59 B 1070  
29 A 946 -9 B 955  
30 A 893 -17 B 910  
31 A 866 1 B 865  
32 A 560 -31 B 591  
33 A 37 -100 B 137  
The calculated vibrational frequencies were scaled by 0.9291

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.