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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
mPW1PW91/aug-cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.2682 |
|
0.2682 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1751 |
-0.5131 |
|
-0.5131 |
0.0000 |
1.1751 |
| C3 |
0.0000 |
-1.1751 |
-0.5131 |
|
-0.5131 |
0.0000 |
-1.1751 |
| C4 |
0.0000 |
2.3755 |
0.4056 |
|
0.4056 |
0.0000 |
2.3755 |
| C5 |
0.0000 |
-2.3755 |
0.4056 |
|
0.4056 |
0.0000 |
-2.3755 |
| H6 |
0.8895 |
1.1879 |
-1.1694 |
|
-1.1694 |
0.8895 |
1.1879 |
| H7 |
-0.8895 |
1.1879 |
-1.1694 |
|
-1.1694 |
-0.8895 |
1.1879 |
| H8 |
0.8895 |
-1.1879 |
-1.1694 |
|
-1.1694 |
0.8895 |
-1.1879 |
| H9 |
-0.8895 |
-1.1879 |
-1.1694 |
|
-1.1694 |
-0.8895 |
-1.1879 |
| H10 |
0.0000 |
3.3016 |
-0.1827 |
|
-0.1827 |
0.0000 |
3.3016 |
| H11 |
0.0000 |
-3.3016 |
-0.1827 |
|
-0.1827 |
0.0000 |
-3.3016 |
| H12 |
-0.8892 |
2.3717 |
1.0472 |
|
1.0472 |
-0.8892 |
2.3717 |
| H13 |
0.8892 |
2.3717 |
1.0472 |
|
1.0472 |
0.8892 |
2.3717 |
| H14 |
0.8892 |
-2.3717 |
1.0472 |
|
1.0472 |
0.8892 |
-2.3717 |
| H15 |
-0.8892 |
-2.3717 |
1.0472 |
|
1.0472 |
-0.8892 |
-2.3717 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| O1 |
|
1.4111 |
1.4111 |
2.3794 |
2.3794 |
2.0661 |
2.0661 |
2.0661 |
2.0661 |
3.3323 |
3.3323 |
2.6500 |
2.6500 |
2.6500 |
2.6500 |
| C2 |
1.4111 |
| 2.3502 |
1.5116 |
3.6675 |
1.1055 |
1.1055 |
2.6087 |
2.6087 |
2.1521 |
4.4889 |
2.1580 |
2.1580 |
3.9755 |
3.9755 |
| C3 |
1.4111 |
2.3502 |
| 3.6675 |
1.5116 |
2.6087 |
2.6087 |
1.1055 |
1.1055 |
4.4889 |
2.1521 |
3.9755 |
3.9755 |
2.1580 |
2.1580 |
| C4 |
2.3794 |
1.5116 |
3.6675 |
| 4.7509 |
2.1638 |
2.1638 |
3.9961 |
3.9961 |
1.0972 |
5.7075 |
1.0965 |
1.0965 |
4.8721 |
4.8721 |
| C5 |
2.3794 |
3.6675 |
1.5116 |
4.7509 |
| 3.9961 |
3.9961 |
2.1638 |
2.1638 |
5.7075 |
1.0972 |
4.8721 |
4.8721 |
1.0965 |
1.0965 |
| H6 |
2.0661 |
1.1055 |
2.6087 |
2.1638 |
3.9961 |
| 1.7790 |
2.3757 |
2.9680 |
2.4966 |
4.6819 |
3.0787 |
2.5129 |
4.1933 |
4.5549 |
| H7 |
2.0661 |
1.1055 |
2.6087 |
2.1638 |
3.9961 |
1.7790 |
| 2.9680 |
2.3757 |
2.4966 |
4.6819 |
2.5129 |
3.0787 |
4.5549 |
4.1933 |
| H8 |
2.0661 |
2.6087 |
1.1055 |
3.9961 |
2.1638 |
2.3757 |
2.9680 |
| 1.7790 |
4.6819 |
2.4966 |
4.5549 |
4.1933 |
2.5129 |
3.0787 |
| H9 |
2.0661 |
2.6087 |
1.1055 |
3.9961 |
2.1638 |
2.9680 |
2.3757 |
1.7790 |
| 4.6819 |
2.4966 |
4.1933 |
4.5549 |
3.0787 |
2.5129 |
| H10 |
3.3323 |
2.1521 |
4.4889 |
1.0972 |
5.7075 |
2.4966 |
2.4966 |
4.6819 |
4.6819 |
| 6.6033 |
1.7799 |
1.7799 |
5.8728 |
5.8728 |
| H11 |
3.3323 |
4.4889 |
2.1521 |
5.7075 |
1.0972 |
4.6819 |
4.6819 |
2.4966 |
2.4966 |
6.6033 |
| 5.8728 |
5.8728 |
1.7799 |
1.7799 |
| H12 |
2.6500 |
2.1580 |
3.9755 |
1.0965 |
4.8721 |
3.0787 |
2.5129 |
4.5549 |
4.1933 |
1.7799 |
5.8728 |
| 1.7784 |
5.0657 |
4.7433 |
| H13 |
2.6500 |
2.1580 |
3.9755 |
1.0965 |
4.8721 |
2.5129 |
3.0787 |
4.1933 |
4.5549 |
1.7799 |
5.8728 |
1.7784 |
| 4.7433 |
5.0657 |
| H14 |
2.6500 |
3.9755 |
2.1580 |
4.8721 |
1.0965 |
4.1933 |
4.5549 |
2.5129 |
3.0787 |
5.8728 |
1.7799 |
5.0657 |
4.7433 |
| 1.7784 |
| H15 |
2.6500 |
3.9755 |
2.1580 |
4.8721 |
1.0965 |
4.5549 |
4.1933 |
3.0787 |
2.5129 |
5.8728 |
1.7799 |
4.7433 |
5.0657 |
1.7784 |
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Maximum atom distance is 6.6033Å
between atoms H10 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
108.953 |
|
O1 |
C3 |
C5 |
108.953 |
|
C2 |
O1 |
C3 |
112.763 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
109.774 |
|
O1 |
C2 |
H7 |
109.774 |
|
O1 |
C3 |
H8 |
109.774 |
|
O1 |
C3 |
H9 |
109.774 |
|
C2 |
C4 |
H10 |
110.152 |
|
C2 |
C4 |
H12 |
110.662 |
|
C2 |
C4 |
H13 |
110.662 |
|
C3 |
C5 |
H11 |
110.152 |
|
C3 |
C5 |
H14 |
110.662 |
|
C3 |
C5 |
H15 |
110.662 |
|
C4 |
C2 |
H6 |
110.587 |
|
C4 |
C2 |
H7 |
110.587 |
|
C5 |
C3 |
H8 |
110.587 |
|
C5 |
C3 |
H9 |
110.587 |
|
H6 |
C2 |
H7 |
107.148 |
|
H8 |
C3 |
H9 |
107.148 |
|
H10 |
C4 |
H12 |
108.459 |
|
H10 |
C4 |
H13 |
108.459 |
|
H11 |
C5 |
H14 |
108.459 |
|
H11 |
C5 |
H15 |
108.459 |
|
H12 |
C4 |
H13 |
108.375 |
|
H14 |
C5 |
H15 |
108.375 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.