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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/6-31G(2df,p)


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.2961 2.7446 0.0000   1.5350 2.6184 0.0000
O2 -1.2961 -2.7446 0.0000   -1.5350 -2.6184 0.0000
C3 1.4014 1.3479 0.0000   0.3224 1.9175 0.0000
C4 -1.4014 -1.3479 0.0000   -0.3224 -1.9175 0.0000
C5 0.0000 0.7637 0.0000   0.6306 0.4308 0.0000
C6 0.0000 -0.7637 0.0000   -0.6306 -0.4308 0.0000
H7 2.1541 3.1269 0.0000   1.3667 3.5426 0.0000
H8 -2.1541 -3.1269 0.0000   -1.3667 -3.5426 0.0000
H9 -0.5274 1.1420 0.8726   1.2405 0.2087 0.8726
H10 -0.5274 1.1420 -0.8726   1.2405 0.2087 -0.8726
H11 0.5274 -1.1420 0.8726   -1.2405 -0.2087 0.8726
H12 0.5274 -1.1420 -0.8726   -1.2405 -0.2087 -0.8726
H13 -1.9465 -1.0014 -0.8785   0.2712 -2.1721 -0.8785
H14 -1.9465 -1.0014 0.8785   0.2712 -2.1721 0.8785
H15 1.9465 1.0014 -0.8785   -0.2712 2.1721 -0.8785
H16 1.9465 1.0014 0.8785   -0.2712 2.1721 0.8785
Atom - Atom Distances (Å)
  O1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 6.0704 1.4007 4.9015 2.3672 3.7401 0.9394 6.8102 2.5797 2.5797 4.0568 4.0568 5.0317 5.0317 2.0576 2.0576
O2 6.0704 4.9015 1.4007 3.7401 2.3672 6.8102 0.9394 4.0568 4.0568 2.5797 2.5797 2.0576 2.0576 5.0317 5.0317
C3 1.4007 4.9015 3.8888 1.5183 2.5343 1.9318 5.7154 2.1270 2.1270 2.7793 2.7793 4.1832 4.1832 1.0904 1.0904
C4 4.9015 1.4007 3.8888 2.5343 1.5183 5.7154 1.9318 2.7793 2.7793 2.1270 2.1270 1.0904 1.0904 4.1832 4.1832
C5 2.3672 3.7401 1.5183 2.5343 1.5275 3.1976 4.4472 1.0875 1.0875 2.1614 2.1614 2.7706 2.7706 2.1488 2.1488
C6 3.7401 2.3672 2.5343 1.5183 1.5275 4.4472 3.1976 2.1614 2.1614 1.0875 1.0875 2.1488 2.1488 2.7706 2.7706
H7 0.9394 6.8102 1.9318 5.7154 3.1976 4.4472 7.5942 3.4485 3.4485 4.6510 4.6510 5.8847 5.8847 2.3093 2.3093
H8 6.8102 0.9394 5.7154 1.9318 4.4472 3.1976 7.5942 4.6510 4.6510 3.4485 3.4485 2.3093 2.3093 5.8847 5.8847
H9 2.5797 4.0568 2.1270 2.7793 1.0875 2.1614 3.4485 4.6510 1.7452 2.5159 3.0619 3.1103 2.5706 3.0342 2.4780
H10 2.5797 4.0568 2.1270 2.7793 1.0875 2.1614 3.4485 4.6510 1.7452 3.0619 2.5159 2.5706 3.1103 2.4780 3.0342
H11 4.0568 2.5797 2.7793 2.1270 2.1614 1.0875 4.6510 3.4485 2.5159 3.0619 1.7452 3.0342 2.4780 3.1103 2.5706
H12 4.0568 2.5797 2.7793 2.1270 2.1614 1.0875 4.6510 3.4485 3.0619 2.5159 1.7452 2.4780 3.0342 2.5706 3.1103
H13 5.0317 2.0576 4.1832 1.0904 2.7706 2.1488 5.8847 2.3093 3.1103 2.5706 3.0342 2.4780 1.7570 4.3780 4.7174
H14 5.0317 2.0576 4.1832 1.0904 2.7706 2.1488 5.8847 2.3093 2.5706 3.1103 2.4780 3.0342 1.7570 4.7174 4.3780
H15 2.0576 5.0317 1.0904 4.1832 2.1488 2.7706 2.3093 5.8847 3.0342 2.4780 3.1103 2.5706 4.3780 4.7174 1.7570
H16 2.0576 5.0317 1.0904 4.1832 2.1488 2.7706 2.3093 5.8847 2.4780 3.0342 2.5706 3.1103 4.7174 4.3780 1.7570
Maximum atom distance is 7.5942Å 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 108.315 O2 C4 C6 108.315
C3 C5 C6 112.627 C4 C6 C5 112.627
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C3 H15 110.759 O1 C3 H16 110.759
O2 C4 H13 110.759 O2 C4 H14 110.759
C3 O1 H7 109.709 C3 C5 H9 108.290
C3 C5 H10 108.290 C4 O2 H8 109.709
C4 C6 H11 108.290 C4 C6 H12 108.290
C5 C3 H15 109.829 C5 C3 H16 109.829
C5 C6 H11 110.356 C5 C6 H12 110.356
C6 C4 H13 109.829 C6 C4 H14 109.829
C6 C5 H9 110.356 C6 C5 H10 110.356
H9 C5 H10 106.713 H11 C6 H12 106.713
H13 C4 H14 107.349 H15 C3 H16 107.349

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