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 C4H10O (Ethanol, 1,1-dimethyl-) 1A C1

1910171554
InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3 INChIKey=DKGAVHZHDRPRBM-UHFFFAOYSA-N

HF/CEP-121G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0121 -0.0000 0.0029   -0.0124 -0.0000 0.0001
H2 1.7198 1.2847 -0.3193   1.7475 1.2845 0.0804
H3 0.2022 2.1545 -0.1125   0.2227 2.1545 -0.0635
H4 0.5507 1.3283 -1.6318   0.9078 1.3282 -1.4636
C5 0.6562 1.2724 -0.5515   0.7646 1.2723 -0.3878
H6 -1.9791 0.8784 0.1841   -1.9690 0.8786 -0.2710
H7 -1.9790 -0.8786 0.1840   -1.9691 -0.8783 -0.2711
H8 -1.7283 0.0000 -1.3271   -1.3810 0.0002 -1.6856
C9 -1.5233 -0.0000 -0.2597   -1.4242 0.0001 -0.5995
H10 0.2024 -2.1545 -0.1123   0.2224 -2.1546 -0.0633
H11 1.7198 -1.2846 -0.3194   1.7473 -1.2848 0.0803
H12 0.5506 -1.3284 -1.6317   0.9073 -1.3285 -1.4636
C13 0.6563 -1.2724 -0.5515   0.7644 -1.2724 -0.3877
H14 1.0083 0.0001 1.7632   0.5807 -0.0000 1.9464
O15 0.1040 0.0000 1.4603   -0.2310 0.0000 1.4457
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 C9 H10 H11 H12 C13 H14 O15
C1 2.1803 2.1682 2.1802 1.5404 2.1618 2.1618 2.1712 1.5339 2.1682 2.1803 2.1802 1.5404 2.0347 1.4620
H2 2.1803 1.7614 1.7581 1.0887 3.7550 4.3144 3.8151 3.4888 3.7648 2.5693 3.1492 2.7791 2.5482 2.7254
H3 2.1682 1.7614 1.7642 1.0850 2.5445 3.7477 3.1375 2.7643 4.3091 3.7648 3.8158 3.4846 2.9681 2.6693
H4 2.1802 1.7581 1.7642 1.0868 3.1464 3.8167 2.6554 2.8193 3.8158 3.1490 2.6566 2.8180 3.6742 3.3948
C5 1.5404 1.0887 1.0850 1.0868 2.7643 3.4802 2.8118 2.5406 3.4846 2.7791 2.8181 2.5447 2.6648 2.4437
H6 2.1618 3.7550 2.5445 3.1464 2.7643 1.7570 1.7659 1.0846 3.7477 4.3144 3.8166 3.4802 3.4914 2.5961
H7 2.1618 4.3144 3.7477 3.8167 3.4802 1.7570 1.7659 1.0846 2.5445 3.7550 3.1462 2.7642 3.4914 2.5962
H8 2.1712 3.8151 3.1375 2.6554 2.8118 1.7659 1.7659 1.0869 3.1377 3.8151 2.6553 2.8118 4.1278 3.3357
C9 1.5339 3.4888 2.7643 2.8193 2.5406 1.0846 1.0846 1.0869 2.7643 3.4888 2.8192 2.5405 3.2405 2.3678
H10 2.1682 3.7648 4.3091 3.8158 3.4846 3.7477 2.5445 3.1377 2.7643 1.7614 1.7642 1.0850 2.9680 2.6693
H11 2.1803 2.5693 3.7648 3.1490 2.7791 4.3144 3.7550 3.8151 3.4888 1.7614 1.7581 1.0887 2.5483 2.7255
H12 2.1802 3.1492 3.8158 2.6566 2.8181 3.8166 3.1462 2.6553 2.8192 1.7642 1.7581 1.0868 3.6742 3.3948
C13 1.5404 2.7791 3.4846 2.8180 2.5447 3.4802 2.7642 2.8118 2.5405 1.0850 1.0887 1.0868 2.6648 2.4437
H14 2.0347 2.5482 2.9681 3.6742 2.6648 3.4914 3.4914 4.1278 3.2405 2.9680 2.5483 3.6742 2.6648 0.9537
O15 1.4620 2.7254 2.6693 3.3948 2.4437 2.5961 2.5962 3.3357 2.3678 2.6693 2.7255 3.3948 2.4437 0.9537
Maximum atom distance is 4.3144Å between atoms H6 and H11.
picture of Ethanol, 1,1-dimethyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C5 C1 C9 111.458 C5 C1 C13 111.374
C5 C1 O15 108.925 C9 C1 C13 111.458
C9 C1 O15 104.413 C13 C1 O15 108.926
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H2 110.877 C1 C5 H3 110.144
C1 C5 H4 110.986 C1 C9 H6 110.118
C1 C9 H7 110.119 C1 C9 H8 110.728
C1 C13 H10 110.145 C1 C13 H11 110.879
C1 C13 H12 110.987 C1 O15 H14 113.073
H2 C5 H3 108.256 H2 C5 H4 107.834
H3 C5 H4 108.653 H6 C9 H7 108.183
H6 C9 H8 108.816 H7 C9 H8 108.817
H10 C13 H11 108.255 H10 C13 H12 108.651
H11 C13 H12 107.834

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