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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 C4H8O2 (Ethene, 1,1-dimethoxy-)
1A1 C2V
1910171554
InChI=1S/C4H8O2/c1-4(5-2)6-3/h1H2,2-3H3 INChIKey=FJTRNRFAIZEJJJ-UHFFFAOYSA-N
B3PW91/6-311G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.4152 |
|
1.4152 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0734 |
|
0.0734 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.9209 |
1.9792 |
|
1.9792 |
0.0000 |
0.9209 |
| H4 |
0.0000 |
-0.9209 |
1.9792 |
|
1.9792 |
0.0000 |
-0.9209 |
| O5 |
0.0000 |
1.0768 |
-0.7319 |
|
-0.7319 |
0.0000 |
1.0768 |
| O6 |
0.0000 |
-1.0768 |
-0.7319 |
|
-0.7319 |
0.0000 |
-1.0768 |
| C7 |
0.0000 |
2.3453 |
-0.1128 |
|
-0.1128 |
0.0000 |
2.3453 |
| C8 |
0.0000 |
-2.3453 |
-0.1128 |
|
-0.1128 |
0.0000 |
-2.3453 |
| H9 |
0.0000 |
3.0727 |
-0.9230 |
|
-0.9230 |
0.0000 |
3.0727 |
| H10 |
0.0000 |
-3.0727 |
-0.9230 |
|
-0.9230 |
0.0000 |
-3.0727 |
| H11 |
-0.8937 |
2.4853 |
0.5051 |
|
0.5051 |
-0.8937 |
2.4853 |
| H12 |
0.8937 |
2.4853 |
0.5051 |
|
0.5051 |
0.8937 |
2.4853 |
| H13 |
0.8937 |
-2.4853 |
0.5051 |
|
0.5051 |
0.8937 |
-2.4853 |
| H14 |
-0.8937 |
-2.4853 |
0.5051 |
|
0.5051 |
-0.8937 |
-2.4853 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
O5 |
O6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3418 |
1.0799 |
1.0799 |
2.4020 |
2.4020 |
2.7991 |
2.7991 |
3.8611 |
3.8611 |
2.7935 |
2.7935 |
2.7935 |
2.7935 |
| C2 |
1.3418 |
| 2.1167 |
2.1167 |
1.3447 |
1.3447 |
2.3527 |
2.3527 |
3.2302 |
3.2302 |
2.6762 |
2.6762 |
2.6762 |
2.6762 |
| H3 |
1.0799 |
2.1167 |
| 1.8418 |
2.7157 |
3.3677 |
2.5309 |
3.8787 |
3.6129 |
4.9367 |
2.3279 |
2.3279 |
3.8176 |
3.8176 |
| H4 |
1.0799 |
2.1167 |
1.8418 |
| 3.3677 |
2.7157 |
3.8787 |
2.5309 |
4.9367 |
3.6129 |
3.8176 |
3.8176 |
2.3279 |
2.3279 |
| O5 |
2.4020 |
1.3447 |
2.7157 |
3.3677 |
| 2.1537 |
1.4115 |
3.4777 |
2.0049 |
4.1539 |
2.0767 |
2.0767 |
3.8753 |
3.8753 |
| O6 |
2.4020 |
1.3447 |
3.3677 |
2.7157 |
2.1537 |
| 3.4777 |
1.4115 |
4.1539 |
2.0049 |
3.8753 |
3.8753 |
2.0767 |
2.0767 |
| C7 |
2.7991 |
2.3527 |
2.5309 |
3.8787 |
1.4115 |
3.4777 |
| 4.6906 |
1.0888 |
5.4782 |
1.0955 |
1.0955 |
4.9513 |
4.9513 |
| C8 |
2.7991 |
2.3527 |
3.8787 |
2.5309 |
3.4777 |
1.4115 |
4.6906 |
| 5.4782 |
1.0888 |
4.9513 |
4.9513 |
1.0955 |
1.0955 |
| H9 |
3.8611 |
3.2302 |
3.6129 |
4.9367 |
2.0049 |
4.1539 |
1.0888 |
5.4782 |
| 6.1453 |
1.7841 |
1.7841 |
5.8077 |
5.8077 |
| H10 |
3.8611 |
3.2302 |
4.9367 |
3.6129 |
4.1539 |
2.0049 |
5.4782 |
1.0888 |
6.1453 |
| 5.8077 |
5.8077 |
1.7841 |
1.7841 |
| H11 |
2.7935 |
2.6762 |
2.3279 |
3.8176 |
2.0767 |
3.8753 |
1.0955 |
4.9513 |
1.7841 |
5.8077 |
| 1.7873 |
5.2822 |
4.9706 |
| H12 |
2.7935 |
2.6762 |
2.3279 |
3.8176 |
2.0767 |
3.8753 |
1.0955 |
4.9513 |
1.7841 |
5.8077 |
1.7873 |
| 4.9706 |
5.2822 |
| H13 |
2.7935 |
2.6762 |
3.8176 |
2.3279 |
3.8753 |
2.0767 |
4.9513 |
1.0955 |
5.8077 |
1.7841 |
5.2822 |
4.9706 |
| 1.7873 |
| H14 |
2.7935 |
2.6762 |
3.8176 |
2.3279 |
3.8753 |
2.0767 |
4.9513 |
1.0955 |
5.8077 |
1.7841 |
4.9706 |
5.2822 |
1.7873 |
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Maximum atom distance is 6.1453Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O5 |
126.791 |
|
C1 |
C2 |
O6 |
126.791 |
|
C2 |
O5 |
C7 |
117.190 |
|
C2 |
O6 |
C8 |
117.190 |
|
O5 |
C2 |
O6 |
106.417 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H3 |
121.488 |
|
C2 |
C1 |
H4 |
121.488 |
|
H3 |
C1 |
H4 |
117.024 |
|
O5 |
C7 |
H9 |
105.898 |
|
O5 |
C7 |
H11 |
111.242 |
|
O5 |
C7 |
H12 |
111.242 |
|
O6 |
C8 |
H10 |
105.898 |
|
O6 |
C8 |
H13 |
111.242 |
|
O6 |
C8 |
H14 |
111.242 |
|
H9 |
C7 |
H11 |
109.531 |
|
H9 |
C7 |
H12 |
109.531 |
|
H10 |
C8 |
H13 |
109.531 |
|
H10 |
C8 |
H14 |
109.531 |
|
H11 |
C7 |
H12 |
109.329 |
|
H13 |
C8 |
H14 |
109.329 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.