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. 2013 Jul 8;18(7):8063–8082. doi: 10.3390/molecules18078063

Table 1.

C2v symmetry restricted optimized geometries at the B97D/aug-cc-pvXz level for furan and thiophene a.

Gas CHCl3 CH3CN Exp b
X = D X = T X = T X = T
Furan
OC 1.375 1.370 1.373 1.374 1.362
C2C3 1.373 1.363 1.363 1.364 1.361
C3C4 1.442 1.435 1.436 1.437 1.431
CHα 1.088 1.080 1.082 1.082 1.075
CHβ 1.090 1.082 1.083 1.084 1.077
COC 106.8 106.7 106.7 106.7 106.6
OCC 110.4 110.4 110.3 110.3 110.7
CCC 106.2 106.3 106.3 106.4 106.1
OCHα 115.8 115.7 115.8 115.8 115.9
OCHβ 126.3 126.3 126.3 126.3 128.0
X = D X = T X = T + d X = T + d X = T + d
Thiophene
SC 1.745 1.730 1.723 1.724 1.725 1.714
C2C3 1.381 1.373 1.374 1.374 1.375 1.370
C3C4 1.434 1.426 1.426 1.427 1.427 1.423
CHα 1.091 1.082 1.082 1.084 1.085 1.078
CHβ 1.094 1.085 1.085 1.086 1.087 1.081
CSC 91.6 91.9 92.1 92.2 92.2 92.2
SCC 111.4 111.4 111.4 111.3 111.2 111.5
CCC 112.8 112.7 112.6 112.6 112.7 112.5
SCHα 119.8 120.1 120.2 120.2 120.2 119.9
SCHβ 123.2 123.2 123.3 123.3 123.2 124.3

a Distances in Å, angles in degrees. Co-planar geometry, C2v symmetry. b Gas-phase microwave data, refs. [32] and [33] for furan and thiophene, respectively.