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 C4H10O2 (1,4-Butanediol) 1Ag C2H

1910171554
InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2 INChIKey=WERYXYBDKMZEQL-UHFFFAOYSA-N

HF/LANL2DZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.2923 2.7799 0.0000   1.7422 2.5224 0.0000
O2 -1.2923 -2.7799 0.0000   -1.7422 -2.5224 0.0000
C3 1.4101 1.3421 0.0000   0.4430 1.8957 0.0000
C4 -1.4101 -1.3421 0.0000   -0.4430 -1.8957 0.0000
C5 0.0000 0.7684 0.0000   0.6625 0.3892 0.0000
C6 0.0000 -0.7684 0.0000   -0.6625 -0.3892 0.0000
H7 2.1280 3.2375 0.0000   1.7135 3.4747 0.0000
H8 -2.1280 -3.2375 0.0000   -1.7135 -3.4747 0.0000
H9 -0.5225 1.1477 0.8717   1.2542 0.1308 0.8717
H10 -0.5225 1.1477 -0.8717   1.2542 0.1308 -0.8717
H11 0.5225 -1.1477 0.8717   -1.2542 -0.1308 0.8717
H12 0.5225 -1.1477 -0.8717   -1.2542 -0.1308 -0.8717
H13 -1.9543 -1.0134 -0.8804   0.1162 -2.1984 -0.8804
H14 -1.9543 -1.0134 0.8804   0.1162 -2.1984 0.8804
H15 1.9543 1.0134 -0.8804   -0.1162 2.1984 -0.8804
H16 1.9543 1.0134 0.8804   -0.1162 2.1984 0.8804
Atom - Atom Distances (Å)
  O1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 6.1311 1.4425 4.9289 2.3908 3.7763 0.9528 6.9215 2.5918 2.5918 4.0961 4.0961 5.0700 5.0700 2.0818 2.0818
O2 6.1311 4.9289 1.4425 3.7763 2.3908 6.9215 0.9528 4.0961 4.0961 2.5918 2.5918 2.0818 2.0818 5.0700 5.0700
C3 1.4425 4.9289 3.8935 1.5224 2.5383 2.0267 5.7872 2.1290 2.1290 2.7833 2.7833 4.2004 4.2004 1.0860 1.0860
C4 4.9289 1.4425 3.8935 2.5383 1.5224 5.7872 2.0267 2.7833 2.7833 2.1290 2.1290 1.0860 1.0860 4.2004 4.2004
C5 2.3908 3.7763 1.5224 2.5383 1.5368 3.2596 4.5360 1.0848 1.0848 2.1689 2.1689 2.7873 2.7873 2.1574 2.1574
C6 3.7763 2.3908 2.5383 1.5224 1.5368 4.5360 3.2596 2.1689 2.1689 1.0848 1.0848 2.1574 2.1574 2.7873 2.7873
H7 0.9528 6.9215 2.0267 5.7872 3.2596 4.5360 7.7485 3.4861 3.4861 4.7505 4.7505 5.9591 5.9591 2.3983 2.3983
H8 6.9215 0.9528 5.7872 2.0267 4.5360 3.2596 7.7485 4.7505 4.7505 3.4861 3.4861 2.3983 2.3983 5.9591 5.9591
H9 2.5918 4.0961 2.1290 2.7833 1.0848 2.1689 3.4861 4.7505 1.7434 2.5220 3.0660 3.1289 2.5923 3.0369 2.4805
H10 2.5918 4.0961 2.1290 2.7833 1.0848 2.1689 3.4861 4.7505 1.7434 3.0660 2.5220 2.5923 3.1289 2.4805 3.0369
H11 4.0961 2.5918 2.7833 2.1290 2.1689 1.0848 4.7505 3.4861 2.5220 3.0660 1.7434 3.0369 2.4805 3.1289 2.5923
H12 4.0961 2.5918 2.7833 2.1290 2.1689 1.0848 4.7505 3.4861 3.0660 2.5220 1.7434 2.4805 3.0369 2.5923 3.1289
H13 5.0700 2.0818 4.2004 1.0860 2.7873 2.1574 5.9591 2.3983 3.1289 2.5923 3.0369 2.4805 1.7608 4.4029 4.7419
H14 5.0700 2.0818 4.2004 1.0860 2.7873 2.1574 5.9591 2.3983 2.5923 3.1289 2.4805 3.0369 1.7608 4.7419 4.4029
H15 2.0818 5.0700 1.0860 4.2004 2.1574 2.7873 2.3983 5.9591 3.0369 2.4805 3.1289 2.5923 4.4029 4.7419 1.7608
H16 2.0818 5.0700 1.0860 4.2004 2.1574 2.7873 2.3983 5.9591 2.4805 3.0369 2.5923 3.1289 4.7419 4.4029 1.7608
Maximum atom distance is 7.7485Å between atoms H7 and H8.
picture of 1,4-Butanediol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C3 C5 107.456 O2 C4 C6 107.456
C3 C5 C6 112.140 C4 C6 C5 112.140
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C3 H15 110.038 O1 C3 H16 110.038
O2 C4 H13 110.038 O2 C4 H14 110.038
C3 O1 H7 114.020 C3 C5 H9 108.326
C3 C5 H10 108.326 C4 O2 H8 114.020
C4 C6 H11 108.326 C4 C6 H12 108.326
C5 C3 H15 110.492 C5 C3 H16 110.492
C5 C6 H11 110.464 C5 C6 H12 110.464
C6 C4 H13 110.492 C6 C4 H14 110.492
C6 C5 H9 110.464 C6 C5 H10 110.464
H9 C5 H10 106.947 H11 C6 H12 106.947
H13 C4 H14 108.327 H15 C3 H16 108.327

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