|
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 (Ethoxy ethane)
1A1 C2V
1910171554
InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3 INChIKey=RTZKZFJDLAIYFH-UHFFFAOYSA-N
PBEPBE/6-311+G(3df,2p)
Point group is C2v
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| O1 |
0.0000 |
0.0000 |
0.2735 |
| C2 |
0.0000 |
1.1823 |
-0.5156 |
| C3 |
0.0000 |
-1.1823 |
-0.5156 |
| C4 |
0.0000 |
2.3876 |
0.4056 |
| C5 |
0.0000 |
-2.3876 |
0.4056 |
| H6 |
0.8915 |
1.1937 |
-1.1752 |
| H7 |
-0.8915 |
1.1937 |
-1.1752 |
| H8 |
0.8915 |
-1.1937 |
-1.1752 |
| H9 |
-0.8915 |
-1.1937 |
-1.1752 |
| H10 |
0.0000 |
3.3162 |
-0.1815 |
| H11 |
0.0000 |
-3.3162 |
-0.1815 |
| H12 |
-0.8899 |
2.3848 |
1.0490 |
| H13 |
0.8899 |
2.3848 |
1.0490 |
| H14 |
0.8899 |
-2.3848 |
1.0490 |
| H15 |
-0.8899 |
-2.3848 |
1.0490 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| O1 |
|
1.4215 |
1.4215 |
2.3913 |
2.3913 |
2.0781 |
2.0781 |
2.0781 |
2.0781 |
3.3473 |
3.3473 |
2.6609 |
2.6609 |
2.6609 |
2.6609 |
| C2 |
1.4215 |
| 2.3647 |
1.5170 |
3.6869 |
1.1090 |
1.1090 |
2.6221 |
2.6221 |
2.1599 |
4.5110 |
2.1647 |
2.1647 |
3.9956 |
3.9956 |
| C3 |
1.4215 |
2.3647 |
| 3.6869 |
1.5170 |
2.6221 |
2.6221 |
1.1090 |
1.1090 |
4.5110 |
2.1599 |
3.9956 |
3.9956 |
2.1647 |
2.1647 |
| C4 |
2.3913 |
1.5170 |
3.6869 |
| 4.7753 |
2.1724 |
2.1724 |
4.0150 |
4.0150 |
1.0986 |
5.7340 |
1.0981 |
1.0981 |
4.8971 |
4.8971 |
| C5 |
2.3913 |
3.6869 |
1.5170 |
4.7753 |
| 4.0150 |
4.0150 |
2.1724 |
2.1724 |
5.7340 |
1.0986 |
4.8971 |
4.8971 |
1.0981 |
1.0981 |
| H6 |
2.0781 |
1.1090 |
2.6221 |
2.1724 |
4.0150 |
| 1.7830 |
2.3875 |
2.9798 |
2.5075 |
4.7034 |
3.0885 |
2.5230 |
4.2134 |
4.5745 |
| H7 |
2.0781 |
1.1090 |
2.6221 |
2.1724 |
4.0150 |
1.7830 |
| 2.9798 |
2.3875 |
2.5075 |
4.7034 |
2.5230 |
3.0885 |
4.5745 |
4.2134 |
| H8 |
2.0781 |
2.6221 |
1.1090 |
4.0150 |
2.1724 |
2.3875 |
2.9798 |
| 1.7830 |
4.7034 |
2.5075 |
4.5745 |
4.2134 |
2.5230 |
3.0885 |
| H9 |
2.0781 |
2.6221 |
1.1090 |
4.0150 |
2.1724 |
2.9798 |
2.3875 |
1.7830 |
| 4.7034 |
2.5075 |
4.2134 |
4.5745 |
3.0885 |
2.5230 |
| H10 |
3.3473 |
2.1599 |
4.5110 |
1.0986 |
5.7340 |
2.5075 |
2.5075 |
4.7034 |
4.7034 |
| 6.6325 |
1.7815 |
1.7815 |
5.8998 |
5.8998 |
| H11 |
3.3473 |
4.5110 |
2.1599 |
5.7340 |
1.0986 |
4.7034 |
4.7034 |
2.5075 |
2.5075 |
6.6325 |
| 5.8998 |
5.8998 |
1.7815 |
1.7815 |
| H12 |
2.6609 |
2.1647 |
3.9956 |
1.0981 |
4.8971 |
3.0885 |
2.5230 |
4.5745 |
4.2134 |
1.7815 |
5.8998 |
| 1.7797 |
5.0908 |
4.7696 |
| H13 |
2.6609 |
2.1647 |
3.9956 |
1.0981 |
4.8971 |
2.5230 |
3.0885 |
4.2134 |
4.5745 |
1.7815 |
5.8998 |
1.7797 |
| 4.7696 |
5.0908 |
| H14 |
2.6609 |
3.9956 |
2.1647 |
4.8971 |
1.0981 |
4.2134 |
4.5745 |
2.5230 |
3.0885 |
5.8998 |
1.7815 |
5.0908 |
4.7696 |
| 1.7797 |
| H15 |
2.6609 |
3.9956 |
2.1647 |
4.8971 |
1.0981 |
4.5745 |
4.2134 |
3.0885 |
2.5230 |
5.8998 |
1.7815 |
4.7696 |
5.0908 |
1.7797 |
|
Maximum atom distance is 6.6325Å
between atoms H10 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
108.886 |
|
O1 |
C3 |
C5 |
108.886 |
|
C2 |
O1 |
C3 |
112.557 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
109.798 |
|
O1 |
C2 |
H7 |
109.798 |
|
O1 |
C3 |
H8 |
109.798 |
|
O1 |
C3 |
H9 |
109.798 |
|
C2 |
C4 |
H10 |
110.305 |
|
C2 |
C4 |
H12 |
110.718 |
|
C2 |
C4 |
H13 |
110.718 |
|
C3 |
C5 |
H11 |
110.305 |
|
C3 |
C5 |
H14 |
110.718 |
|
C3 |
C5 |
H15 |
110.718 |
|
C4 |
C2 |
H6 |
110.671 |
|
C4 |
C2 |
H7 |
110.671 |
|
C5 |
C3 |
H8 |
110.671 |
|
C5 |
C3 |
H9 |
110.671 |
|
H6 |
C2 |
H7 |
107.002 |
|
H8 |
C3 |
H9 |
107.002 |
|
H10 |
C4 |
H12 |
108.378 |
|
H10 |
C4 |
H13 |
108.378 |
|
H11 |
C5 |
H14 |
108.378 |
|
H11 |
C5 |
H15 |
108.378 |
|
H12 |
C4 |
H13 |
108.262 |
|
H14 |
C5 |
H15 |
108.262 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.