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

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

QCISD/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 2988 26 A 2962  
2 A 2965 24 A 2941  
3 A 2936 23 A 2913  
4 A 2905 30 A 2875  
5 A 1543 55 A 1488  
6 A 1501 39 A 1462  
7 A 1358 -6 A 1365  
8 A 1334 26 A 1308  
9 A 1226 -1 A 1227  
10 A 1160 -18 A 1178  
11 A 1132 -10 A 1142  
12 A 990 -39 A 1029  
13 A 861 -58 A 919  
14 A 853 -42 A 895  
15 A 797 -43 A 840  
16 A 633 -24 A 657  
17 A 251 -35 A 286  
18 A 2998 26 B 2972  
19 A 2963 29 B 2934  
20 A 2937 25 B 2912  
21 A 2901 43 B 2858  
22 A 1530 53 B 1477  
23 A 1496 46 B 1450  
24 A 1328 -6 B 1334  
25 A 1307 15 B 1292  
26 A 1234 -10 B 1244  
27 A 1129 -33 B 1162  
28 A 1028 -42 B 1070  
29 A 953 -2 B 955  
30 A 861 -49 B 910  
31 A 857 -8 B 865  
32 A 555 -36 B 591  
33 A 8 -129 B 137  
The calculated vibrational frequencies were scaled by 0.9611

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.