return to home page

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 2987 25 A 2962  
2 A 2980 39 A 2941  
3 A 2930 17 A 2913  
4 A 2923 48 A 2875  
5 A 1526 38 A 1488  
6 A 1493 31 A 1462  
7 A 1367 2 A 1365  
8 A 1335 27 A 1308  
9 A 1224 -3 A 1227  
10 A 1173 -5 A 1178  
11 A 1145 3 A 1142  
12 A 1024 -5 A 1029  
13 A 891 -28 A 919  
14 A 864 -31 A 895  
15 A 812 -28 A 840  
16 A 646 -11 A 657  
17 A 235 -51 A 286  
18 A 2996 24 B 2972  
19 A 2980 46 B 2934  
20 A 2928 16 B 2912  
21 A 2919 61 B 2858  
22 A 1517 40 B 1477  
23 A 1489 40 B 1450  
24 A 1341 7 B 1334  
25 A 1319 27 B 1292  
26 A 1236 -8 B 1244  
27 A 1136 -26 B 1162  
28 A 1049 -21 B 1070  
29 A 956 1 B 955  
30 A 891 -19 B 910  
31 A 862 -3 B 865  
32 A 567 -24 B 591  
33 A 68 -69 B 137  
The calculated vibrational frequencies were scaled by 0.9378

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.