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

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

CISD/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 2991 29 A 2962  
2 A 2973 32 A 2941  
3 A 2940 27 A 2913  
4 A 2911 36 A 2875  
5 A 1519 31 A 1488  
6 A 1478 16 A 1462  
7 A 1383 19 A 1365  
8 A 1328 20 A 1308  
9 A 1233 6 A 1227  
10 A 1181 3 A 1178  
11 A 1152 10 A 1142  
12 A 1018 -11 A 1029  
13 A 917 -2 A 919  
14 A 908 13 A 895  
15 A 831 -9 A 840  
16 A 649 -8 A 657  
17 A 252 -34 A 286  
18 A 3000 28 B 2972  
19 A 2972 38 B 2934  
20 A 2940 28 B 2912  
21 A 2906 48 B 2858  
22 A 1507 30 B 1477  
23 A 1468 18 B 1450  
24 A 1346 12 B 1334  
25 A 1295 3 B 1292  
26 A 1235 -9 B 1244  
27 A 1167 5 B 1162  
28 A 1123 53 B 1070  
29 A 947 -8 B 955  
30 A 895 -15 B 910  
31 A 868 3 B 865  
32 A 560 -31 B 591  
33 A 55 -82 B 137  
The calculated vibrational frequencies were scaled by 0.9258

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.