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

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

HF/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 2985 23 A 2962  
2 A 2962 21 A 2941  
3 A 2925 12 A 2913  
4 A 2910 35 A 2875  
5 A 1516 28 A 1488  
6 A 1487 25 A 1462  
7 A 1375 11 A 1365  
8 A 1332 24 A 1308  
9 A 1228 1 A 1227  
10 A 1176 -2 A 1178  
11 A 1147 5 A 1142  
12 A 1026 -3 A 1029  
13 A 889 -30 A 919  
14 A 867 -28 A 895  
15 A 821 -19 A 840  
16 A 651 -6 A 657  
17 A 218 -68 A 286  
18 A 2991 19 B 2972  
19 A 2968 34 B 2934  
20 A 2920 8 B 2912  
21 A 2906 48 B 2858  
22 A 1508 31 B 1477  
23 A 1481 31 B 1450  
24 A 1344 10 B 1334  
25 A 1328 36 B 1292  
26 A 1238 -6 B 1244  
27 A 1156 -6 B 1162  
28 A 1084 14 B 1070  
29 A 954 -1 B 955  
30 A 890 -20 B 910  
31 A 858 -7 B 865  
32 A 575 -16 B 591  
33 A 93 -44 B 137  
The calculated vibrational frequencies were scaled by 0.8999

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.