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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C4H10O (Ethoxy ethane)
1A1 C2V
1910171554
InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3 INChIKey=RTZKZFJDLAIYFH-UHFFFAOYSA-N
PBEPBE/Def2TZVPP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.3327 |
|
0.0000 |
0.3327 |
0.0000 |
| C2 |
0.0000 |
1.2023 |
-0.5236 |
|
1.2023 |
-0.5236 |
0.0000 |
| C3 |
0.0000 |
-1.2023 |
-0.5236 |
|
-1.2023 |
-0.5236 |
0.0000 |
| C4 |
0.0000 |
2.4264 |
0.3819 |
|
2.4264 |
0.3819 |
0.0000 |
| C5 |
0.0000 |
-2.4264 |
0.3819 |
|
-2.4264 |
0.3819 |
0.0000 |
| H6 |
0.8705 |
1.1886 |
-1.1351 |
|
1.1886 |
-1.1351 |
0.8705 |
| H7 |
-0.8705 |
1.1886 |
-1.1351 |
|
1.1886 |
-1.1351 |
-0.8705 |
| H8 |
0.8705 |
-1.1886 |
-1.1351 |
|
-1.1886 |
-1.1351 |
0.8705 |
| H9 |
-0.8705 |
-1.1886 |
-1.1351 |
|
-1.1886 |
-1.1351 |
-0.8705 |
| H10 |
0.0000 |
3.3080 |
-0.2182 |
|
3.3080 |
-0.2182 |
0.0000 |
| H11 |
0.0000 |
-3.3080 |
-0.2182 |
|
-3.3080 |
-0.2182 |
0.0000 |
| H12 |
-0.8708 |
2.4157 |
1.0039 |
|
2.4157 |
1.0039 |
-0.8708 |
| H13 |
0.8708 |
2.4157 |
1.0039 |
|
2.4157 |
1.0039 |
0.8708 |
| H14 |
0.8708 |
-2.4157 |
1.0039 |
|
-2.4157 |
1.0039 |
0.8708 |
| H15 |
-0.8708 |
-2.4157 |
1.0039 |
|
-2.4157 |
1.0039 |
-0.8708 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| O1 |
|
1.4761 |
1.4761 |
2.4269 |
2.4269 |
2.0796 |
2.0796 |
2.0796 |
2.0796 |
3.3535 |
3.3535 |
2.6541 |
2.6541 |
2.6541 |
2.6541 |
| C2 |
1.4761 |
| 2.4047 |
1.5225 |
3.7400 |
1.0639 |
1.0639 |
2.6169 |
2.6169 |
2.1277 |
4.5207 |
2.1362 |
2.1362 |
4.0226 |
4.0226 |
| C3 |
1.4761 |
2.4047 |
| 3.7400 |
1.5225 |
2.6169 |
2.6169 |
1.0639 |
1.0639 |
4.5207 |
2.1277 |
4.0226 |
4.0226 |
2.1362 |
2.1362 |
| C4 |
2.4269 |
1.5225 |
3.7400 |
| 4.8527 |
2.1427 |
2.1427 |
4.0158 |
4.0158 |
1.0664 |
5.7657 |
1.0702 |
1.0702 |
4.9589 |
4.9589 |
| C5 |
2.4269 |
3.7400 |
1.5225 |
4.8527 |
| 4.0158 |
4.0158 |
2.1427 |
2.1427 |
5.7657 |
1.0664 |
4.9589 |
4.9589 |
1.0702 |
1.0702 |
| H6 |
2.0796 |
1.0639 |
2.6169 |
2.1427 |
4.0158 |
| 1.7411 |
2.3771 |
2.9465 |
2.4679 |
4.6709 |
3.0188 |
2.4659 |
4.1911 |
4.5385 |
| H7 |
2.0796 |
1.0639 |
2.6169 |
2.1427 |
4.0158 |
1.7411 |
| 2.9465 |
2.3771 |
2.4679 |
4.6709 |
2.4659 |
3.0188 |
4.5385 |
4.1911 |
| H8 |
2.0796 |
2.6169 |
1.0639 |
4.0158 |
2.1427 |
2.3771 |
2.9465 |
| 1.7411 |
4.6709 |
2.4679 |
4.5385 |
4.1911 |
2.4659 |
3.0188 |
| H9 |
2.0796 |
2.6169 |
1.0639 |
4.0158 |
2.1427 |
2.9465 |
2.3771 |
1.7411 |
| 4.6709 |
2.4679 |
4.1911 |
4.5385 |
3.0188 |
2.4659 |
| H10 |
3.3535 |
2.1277 |
4.5207 |
1.0664 |
5.7657 |
2.4679 |
2.4679 |
4.6709 |
4.6709 |
| 6.6160 |
1.7458 |
1.7458 |
5.9171 |
5.9171 |
| H11 |
3.3535 |
4.5207 |
2.1277 |
5.7657 |
1.0664 |
4.6709 |
4.6709 |
2.4679 |
2.4679 |
6.6160 |
| 5.9171 |
5.9171 |
1.7458 |
1.7458 |
| H12 |
2.6541 |
2.1362 |
4.0226 |
1.0702 |
4.9589 |
3.0188 |
2.4659 |
4.5385 |
4.1911 |
1.7458 |
5.9171 |
| 1.7416 |
5.1356 |
4.8313 |
| H13 |
2.6541 |
2.1362 |
4.0226 |
1.0702 |
4.9589 |
2.4659 |
3.0188 |
4.1911 |
4.5385 |
1.7458 |
5.9171 |
1.7416 |
| 4.8313 |
5.1356 |
| H14 |
2.6541 |
4.0226 |
2.1362 |
4.9589 |
1.0702 |
4.1911 |
4.5385 |
2.4659 |
3.0188 |
5.9171 |
1.7458 |
5.1356 |
4.8313 |
| 1.7416 |
| H15 |
2.6541 |
4.0226 |
2.1362 |
4.9589 |
1.0702 |
4.5385 |
4.1911 |
3.0188 |
2.4659 |
5.9171 |
1.7458 |
4.8313 |
5.1356 |
1.7416 |
|
Maximum atom distance is 6.6160Å
between atoms H10 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
108.051 |
|
O1 |
C3 |
C5 |
108.051 |
|
C2 |
O1 |
C3 |
109.085 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
108.836 |
|
O1 |
C2 |
H7 |
108.836 |
|
O1 |
C3 |
H8 |
108.836 |
|
O1 |
C3 |
H9 |
108.836 |
|
C2 |
C4 |
H10 |
109.269 |
|
C2 |
C4 |
H12 |
109.730 |
|
C2 |
C4 |
H13 |
109.730 |
|
C3 |
C5 |
H11 |
109.269 |
|
C3 |
C5 |
H14 |
109.730 |
|
C3 |
C5 |
H15 |
109.730 |
|
C4 |
C2 |
H6 |
110.623 |
|
C4 |
C2 |
H7 |
110.623 |
|
C5 |
C3 |
H8 |
110.623 |
|
C5 |
C3 |
H9 |
110.623 |
|
H6 |
C2 |
H7 |
109.816 |
|
H8 |
C3 |
H9 |
109.816 |
|
H10 |
C4 |
H12 |
109.591 |
|
H10 |
C4 |
H13 |
109.591 |
|
H11 |
C5 |
H14 |
109.591 |
|
H11 |
C5 |
H15 |
109.591 |
|
H12 |
C4 |
H13 |
108.918 |
|
H14 |
C5 |
H15 |
108.918 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.