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Geometry for C4H10O2 (1,3-Butanediol) 1A C1

1910171554
InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3 INChIKey=PUPZLCDOIYMWBV-UHFFFAOYSA-N

B2PLYP/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.1628 1.3231 -0.2686   -1.1257 1.3617 -0.2312
H2 2.0001 1.6983 0.0184   -1.9511 1.7532 0.0683
O3 -2.6651 -0.3473 -0.1702   2.6537 -0.4181 -0.1891
H4 -3.4152 0.2314 -0.0138   3.4204 0.1351 -0.0214
C5 2.1916 -0.8701 -0.0437   -2.2155 -0.8065 -0.0567
H6 2.2396 -0.9923 -1.1250   -2.2704 -0.9004 -1.1405
H7 3.1359 -0.4410 0.2947   -3.1462 -0.3594 0.2959
H8 2.0892 -1.8530 0.4158   -2.1395 -1.8030 0.3778
C9 1.0257 0.0304 0.3308   -1.0233 0.0511 0.3354
H10 0.9939 0.1374 1.4223   -0.9851 0.1300 1.4292
C11 -0.3024 -0.5316 -0.1418   0.2868 -0.5362 -0.1562
H12 -0.4421 -1.5255 0.2860   0.3996 -1.5440 0.2464
H13 -0.2799 -0.6419 -1.2272   0.2576 -0.6188 -1.2438
C14 -1.4843 0.3343 0.2453   1.4939 0.2860 0.2477
H15 -1.4873 0.4916 1.3302   1.5049 0.4161 1.3362
H16 -1.3993 1.3107 -0.2341   1.4351 1.2760 -0.2069
Atom - Atom Distances (Å)
  O1 H2 O3 H4 C5 H6 H7 H8 C9 H10 C11 H12 H13 C14 H15 H16
O1 0.9614 4.1777 4.7133 2.4330 2.6933 2.7060 3.3785 1.4315 2.0722 2.3670 3.3163 2.6194 2.8721 3.2048 2.5624
H2 0.9614 5.0975 5.6106 2.5763 2.9333 2.4379 3.5746 1.9568 2.3281 3.2093 4.0532 3.4966 3.7487 3.9165 3.4307
O3 4.1777 5.0975 0.9602 4.8864 5.0382 5.8204 5.0214 3.7437 4.0199 2.3701 2.5570 2.6256 1.4253 2.0838 2.0869
H4 4.7133 5.6106 0.9602 5.7141 5.8914 6.5928 5.9015 4.4588 4.6381 3.2075 3.4664 3.4736 1.9510 2.3645 2.2973
C5 2.4330 2.5763 4.8864 5.7141 1.0892 1.0911 1.0898 1.5200 2.1445 2.5188 2.7340 2.7497 3.8789 4.1565 4.2056
H6 2.6933 2.9333 5.0382 5.8914 1.0892 1.7672 1.7712 2.1537 3.0523 2.7641 3.0767 2.5457 4.1838 4.7031 4.3976
H7 2.7060 2.4379 5.8204 6.5928 1.0911 1.7672 1.7618 2.1626 2.4889 3.4671 3.7388 3.7449 4.6851 4.8287 4.8904
H8 3.3785 3.5746 5.0214 5.9015 1.0898 1.7712 1.7618 2.1646 2.4849 2.7887 2.5557 3.1271 4.1932 4.3732 4.7540
C9 1.4315 1.9568 3.7437 4.4588 1.5200 2.1537 2.1626 2.1646 1.0973 1.5175 2.1394 2.1409 2.5297 2.7435 2.7997
H10 2.0722 2.3281 4.0199 4.6381 2.1445 3.0523 2.4889 2.4849 1.0973 2.1388 2.4735 3.0413 2.7505 2.5080 3.1381
C11 2.3670 3.2093 2.3701 3.2075 2.5188 2.7641 3.4671 2.7887 1.5175 2.1388 1.0910 1.0912 1.5154 2.1489 2.1461
H12 3.3163 4.0532 2.5570 3.4664 2.7340 3.0767 3.7388 2.5557 2.1394 2.4735 1.0910 1.7598 2.1322 2.5002 3.0381
H13 2.6194 3.4966 2.6256 3.4736 2.7497 2.5457 3.7449 3.1271 2.1409 3.0413 1.0912 1.7598 2.1382 3.0468 2.4601
C14 2.8721 3.7487 1.4253 1.9510 3.8789 4.1838 4.6851 4.1932 2.5297 2.7505 1.5154 2.1322 2.1382 1.0963 1.0910
H15 3.2048 3.9165 2.0838 2.3645 4.1565 4.7031 4.8287 4.3732 2.7435 2.5080 2.1489 2.5002 3.0468 1.0963 1.7679
H16 2.5624 3.4307 2.0869 2.2973 4.2056 4.3976 4.8904 4.7540 2.7997 3.1381 2.1461 3.0381 2.4601 1.0910 1.7679
Maximum atom distance is 6.5928Å between atoms H4 and H7.
picture of 1,3-Butanediol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C9 C5 111.000 O1 C9 C11 106.730
O3 C14 C11 107.364 C5 C9 C11 112.035
C9 C11 C14 113.040
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C9 H10 109.344 H2 O1 C9 108.112
O3 C14 H15 110.779 O3 C14 H16 111.371
H4 O3 C14 108.153 C5 C9 H10 108.968
H6 C5 H7 108.294 H6 C5 H8 108.754
H6 C5 C9 110.168 H7 C5 H8 107.776
H7 C5 C9 110.761 H8 C5 C9 111.001
C9 C11 H12 109.102 C9 C11 H13 109.214
H10 C9 C11 108.699 C11 C14 H15 109.692
C11 C14 H16 109.779 H12 C11 H13 107.496
H12 C11 C14 108.692 H13 C11 C14 109.147
H15 C14 H16 107.856

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