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Compare vibrational frequencies in CCCBDB for C4H4O (Furan)

MP2/CEP-121G

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A1 3263 3185   24 A1   3161  
2 A1 3222 3144   4 A1   3140  
3 A1 1435 1401   -90 A1   1491  
4 A1 1370 1337   -47 A1   1384  
5 A1 1132 1105   -35 A1   1140  
6 A1 1053 1028   -38 A1   1066  
7 A1 956 934   -61 A1   995  
8 A1 842 822   -49 A1   871  
9 A2 638 623   -215 A2   838  
10 A2 595 580   -148 A2   728  
11 A2 276i 270i   -873 A2   603  
12 B1 714 697   -166 B1   863  
13 B1 669 653   -92 B1   745  
14 B1 564 551   -62 B1   613  
15 B2 3255 3177   23 B2   3154  
16 B2 3208 3131   2 B2   3129  
17 B2 1506 1470   -86 B2   1556  
18 B2 1254 1223   -44 B2   1267  
19 B2 1162 1135   -45 B2   1180  
20 B2 1020 996   -44 B2   1040  
21 B2 870 849   -24 B2   873  
The calculated vibrational frequencies were scaled by 0.976

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.