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

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

B3PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3022 60 A 2962  
2 A 2989 48 A 2941  
3 A 2964 51 A 2913  
4 A 2920 45 A 2875  
5 A 1523 35 A 1488  
6 A 1477 15 A 1462  
7 A 1347 -17 A 1365  
8 A 1320 12 A 1308  
9 A 1224 -3 A 1227  
10 A 1149 -29 A 1178  
11 A 1121 -21 A 1142  
12 A 1009 -20 A 1029  
13 A 887 -32 A 919  
14 A 863 -32 A 895  
15 A 811 -29 A 840  
16 A 639 -18 A 657  
17 A 255 -31 A 286  
18 A 3033 61 B 2972  
19 A 2987 53 B 2934  
20 A 2966 54 B 2912  
21 A 2915 57 B 2858  
22 A 1508 31 B 1477  
23 A 1471 22 B 1450  
24 A 1314 -20 B 1334  
25 A 1296 4 B 1292  
26 A 1232 -12 B 1244  
27 A 1123 -39 B 1162  
28 A 1027 -43 B 1070  
29 A 953 -2 B 955  
30 A 879 -31 B 910  
31 A 861 -4 B 865  
32 A 553 -38 B 591  
33 A 54 -83 B 137  
The calculated vibrational frequencies were scaled by 0.9612

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.