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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
BLYP/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 |
0.2725 |
|
0.2725 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1995 |
-0.5242 |
|
-0.5242 |
0.0000 |
1.1995 |
| C3 |
0.0000 |
-1.1995 |
-0.5242 |
|
-0.5242 |
0.0000 |
-1.1995 |
| C4 |
0.0000 |
2.4080 |
0.4132 |
|
0.4132 |
0.0000 |
2.4080 |
| C5 |
0.0000 |
-2.4080 |
0.4132 |
|
0.4132 |
0.0000 |
-2.4080 |
| H6 |
0.8981 |
1.2100 |
-1.1828 |
|
-1.1828 |
0.8981 |
1.2100 |
| H7 |
-0.8981 |
1.2100 |
-1.1828 |
|
-1.1828 |
-0.8981 |
1.2100 |
| H8 |
0.8981 |
-1.2100 |
-1.1828 |
|
-1.1828 |
0.8981 |
-1.2100 |
| H9 |
-0.8981 |
-1.2100 |
-1.1828 |
|
-1.1828 |
-0.8981 |
-1.2100 |
| H10 |
0.0000 |
3.3434 |
-0.1767 |
|
-0.1767 |
0.0000 |
3.3434 |
| H11 |
0.0000 |
-3.3434 |
-0.1767 |
|
-0.1767 |
0.0000 |
-3.3434 |
| H12 |
-0.8966 |
2.4017 |
1.0590 |
|
1.0590 |
-0.8966 |
2.4017 |
| H13 |
0.8966 |
2.4017 |
1.0590 |
|
1.0590 |
0.8966 |
2.4017 |
| H14 |
0.8966 |
-2.4017 |
1.0590 |
|
1.0590 |
0.8966 |
-2.4017 |
| H15 |
-0.8966 |
-2.4017 |
1.0590 |
|
1.0590 |
-0.8966 |
-2.4017 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| O1 |
|
1.4400 |
1.4400 |
2.4121 |
2.4121 |
2.0948 |
2.0948 |
2.0948 |
2.0948 |
3.3735 |
3.3735 |
2.6816 |
2.6816 |
2.6816 |
2.6816 |
| C2 |
1.4400 |
| 2.3991 |
1.5294 |
3.7273 |
1.1138 |
1.1138 |
2.6544 |
2.6544 |
2.1719 |
4.5563 |
2.1807 |
2.1807 |
4.0348 |
4.0348 |
| C3 |
1.4400 |
2.3991 |
| 3.7273 |
1.5294 |
2.6544 |
2.6544 |
1.1138 |
1.1138 |
4.5563 |
2.1719 |
4.0348 |
4.0348 |
2.1807 |
2.1807 |
| C4 |
2.4121 |
1.5294 |
3.7273 |
| 4.8159 |
2.1884 |
2.1884 |
4.0550 |
4.0550 |
1.1060 |
5.7816 |
1.1050 |
1.1050 |
4.9350 |
4.9350 |
| C5 |
2.4121 |
3.7273 |
1.5294 |
4.8159 |
| 4.0550 |
4.0550 |
2.1884 |
2.1884 |
5.7816 |
1.1060 |
4.9350 |
4.9350 |
1.1050 |
1.1050 |
| H6 |
2.0948 |
1.1138 |
2.6544 |
2.1884 |
4.0550 |
| 1.7962 |
2.4199 |
3.0137 |
2.5240 |
4.7489 |
3.1092 |
2.5389 |
4.2509 |
4.6142 |
| H7 |
2.0948 |
1.1138 |
2.6544 |
2.1884 |
4.0550 |
1.7962 |
| 3.0137 |
2.4199 |
2.5240 |
4.7489 |
2.5389 |
3.1092 |
4.6142 |
4.2509 |
| H8 |
2.0948 |
2.6544 |
1.1138 |
4.0550 |
2.1884 |
2.4199 |
3.0137 |
| 1.7962 |
4.7489 |
2.5240 |
4.6142 |
4.2509 |
2.5389 |
3.1092 |
| H9 |
2.0948 |
2.6544 |
1.1138 |
4.0550 |
2.1884 |
3.0137 |
2.4199 |
1.7962 |
| 4.7489 |
2.5240 |
4.2509 |
4.6142 |
3.1092 |
2.5389 |
| H10 |
3.3735 |
2.1719 |
4.5563 |
1.1060 |
5.7816 |
2.5240 |
2.5240 |
4.7489 |
4.7489 |
| 6.6869 |
1.7938 |
1.7938 |
5.9446 |
5.9446 |
| H11 |
3.3735 |
4.5563 |
2.1719 |
5.7816 |
1.1060 |
4.7489 |
4.7489 |
2.5240 |
2.5240 |
6.6869 |
| 5.9446 |
5.9446 |
1.7938 |
1.7938 |
| H12 |
2.6816 |
2.1807 |
4.0348 |
1.1050 |
4.9350 |
3.1092 |
2.5389 |
4.6142 |
4.2509 |
1.7938 |
5.9446 |
| 1.7932 |
5.1272 |
4.8034 |
| H13 |
2.6816 |
2.1807 |
4.0348 |
1.1050 |
4.9350 |
2.5389 |
3.1092 |
4.2509 |
4.6142 |
1.7938 |
5.9446 |
1.7932 |
| 4.8034 |
5.1272 |
| H14 |
2.6816 |
4.0348 |
2.1807 |
4.9350 |
1.1050 |
4.2509 |
4.6142 |
2.5389 |
3.1092 |
5.9446 |
1.7938 |
5.1272 |
4.8034 |
| 1.7932 |
| H15 |
2.6816 |
4.0348 |
2.1807 |
4.9350 |
1.1050 |
4.6142 |
4.2509 |
3.1092 |
2.5389 |
5.9446 |
1.7938 |
4.8034 |
5.1272 |
1.7932 |
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Maximum atom distance is 6.6869Å
between atoms H10 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
108.608 |
|
O1 |
C3 |
C5 |
108.608 |
|
C2 |
O1 |
C3 |
112.822 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
109.569 |
|
O1 |
C2 |
H7 |
109.569 |
|
O1 |
C3 |
H8 |
109.569 |
|
O1 |
C3 |
H9 |
109.569 |
|
C2 |
C4 |
H10 |
109.959 |
|
C2 |
C4 |
H12 |
110.718 |
|
C2 |
C4 |
H13 |
110.718 |
|
C3 |
C5 |
H11 |
109.959 |
|
C3 |
C5 |
H14 |
110.718 |
|
C3 |
C5 |
H15 |
110.718 |
|
C4 |
C2 |
H6 |
110.798 |
|
C4 |
C2 |
H7 |
110.798 |
|
C5 |
C3 |
H8 |
110.798 |
|
C5 |
C3 |
H9 |
110.798 |
|
H6 |
C2 |
H7 |
107.485 |
|
H8 |
C3 |
H9 |
107.485 |
|
H10 |
C4 |
H12 |
108.454 |
|
H10 |
C4 |
H13 |
108.454 |
|
H11 |
C5 |
H14 |
108.454 |
|
H11 |
C5 |
H15 |
108.454 |
|
H12 |
C4 |
H13 |
108.468 |
|
H14 |
C5 |
H15 |
108.468 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.