return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for (Thiophene, 2,5-dihydro-) 1A1 C2V

1910171554
InChI=1S/C4H6S/c1-2-4-5-3-1/h1-2H,3-4H2 INChIKey=WURYWHAKEJHAOV-UHFFFAOYSA-N

mPW1PW91/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 1.2401   1.2401 0.0000 0.0000
C2 0.0000 1.3420 0.0008   0.0008 1.3420 0.0000
C3 0.0000 -1.3420 0.0008   0.0008 -1.3420 0.0000
C4 0.0000 0.6614 -1.3268   -1.3268 0.6614 0.0000
C5 0.0000 -0.6614 -1.3268   -1.3268 -0.6614 0.0000
H6 -0.8813 1.9720 0.1347   0.1347 1.9720 -0.8813
H7 0.8813 1.9720 0.1347   0.1347 1.9720 0.8813
H8 0.8813 -1.9720 0.1347   0.1347 -1.9720 0.8813
H9 -0.8813 -1.9720 0.1347   0.1347 -1.9720 -0.8813
H10 0.0000 1.2526 -2.2341   -2.2341 1.2526 0.0000
H11 0.0000 -1.2526 -2.2341   -2.2341 -1.2526 0.0000
Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S1 1.8266 1.8266 2.6507 2.6507 2.4264 2.4264 2.4264 2.4264 3.6931 3.6931
C2 1.8266 2.6839 1.4919 2.4034 1.0916 1.0916 3.4318 3.4318 2.2367 3.4244
C3 1.8266 2.6839 2.4034 1.4919 3.4318 3.4318 1.0916 1.0916 3.4244 2.2367
C4 2.6507 1.4919 2.4034 1.3229 2.1518 2.1518 3.1381 3.1381 1.0829 2.1182
C5 2.6507 2.4034 1.4919 1.3229 3.1381 3.1381 2.1518 2.1518 2.1182 1.0829
H6 2.4264 1.0916 3.4318 2.1518 3.1381 1.7627 4.3200 3.9440 2.6278 4.0971
H7 2.4264 1.0916 3.4318 2.1518 3.1381 1.7627 3.9440 4.3200 2.6278 4.0971
H8 2.4264 3.4318 1.0916 3.1381 2.1518 4.3200 3.9440 1.7627 4.0971 2.6278
H9 2.4264 3.4318 1.0916 3.1381 2.1518 3.9440 4.3200 1.7627 4.0971 2.6278
H10 3.6931 2.2367 3.4244 1.0829 2.1182 2.6278 2.6278 4.0971 4.0971 2.5052
H11 3.6931 3.4244 2.2367 2.1182 1.0829 4.0971 4.0971 2.6278 2.6278 2.5052
Maximum atom distance is 4.3200Å between atoms H6 and H8.
picture of Thiophene, 2,5-dihydro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 C4 105.583 S1 C3 C5 105.583
C2 S1 C3 94.556 C2 C4 C5 117.139
C3 C5 C4 117.139
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H6 109.927 S1 C2 H7 109.927
S1 C3 H8 109.927 S1 C3 H9 109.927
C2 C4 H10 119.772 C3 C5 H11 119.772
C4 C2 H6 111.864 C4 C2 H7 111.864
C4 C5 H11 123.089 C5 C3 H8 111.864
C5 C3 H9 111.864 C5 C4 H10 123.089
H6 C2 H7 107.678 H8 C3 H9 107.678

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.