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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
B3PW91/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.4138 |
|
1.4138 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0739 |
|
0.0739 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.9226 |
1.9734 |
|
1.9734 |
0.0000 |
0.9226 |
| H4 |
0.0000 |
-0.9226 |
1.9734 |
|
1.9734 |
0.0000 |
-0.9226 |
| O5 |
0.0000 |
1.0745 |
-0.7335 |
|
-0.7335 |
0.0000 |
1.0745 |
| O6 |
0.0000 |
-1.0745 |
-0.7335 |
|
-0.7335 |
0.0000 |
-1.0745 |
| C7 |
0.0000 |
2.3390 |
-0.1118 |
|
-0.1118 |
0.0000 |
2.3390 |
| C8 |
0.0000 |
-2.3390 |
-0.1118 |
|
-0.1118 |
0.0000 |
-2.3390 |
| H9 |
0.0000 |
3.0741 |
-0.9183 |
|
-0.9183 |
0.0000 |
3.0741 |
| H10 |
0.0000 |
-3.0741 |
-0.9183 |
|
-0.9183 |
0.0000 |
-3.0741 |
| H11 |
-0.8934 |
2.4781 |
0.5102 |
|
0.5102 |
-0.8934 |
2.4781 |
| H12 |
0.8934 |
2.4781 |
0.5102 |
|
0.5102 |
0.8934 |
2.4781 |
| H13 |
0.8934 |
-2.4781 |
0.5102 |
|
0.5102 |
0.8934 |
-2.4781 |
| H14 |
-0.8934 |
-2.4781 |
0.5102 |
|
0.5102 |
-0.8934 |
-2.4781 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
O5 |
O6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3398 |
1.0791 |
1.0791 |
2.4011 |
2.4011 |
2.7925 |
2.7925 |
3.8586 |
3.8586 |
2.7849 |
2.7849 |
2.7849 |
2.7849 |
| C2 |
1.3398 |
| 2.1116 |
2.1116 |
1.3440 |
1.3440 |
2.3463 |
2.3463 |
3.2303 |
3.2303 |
2.6701 |
2.6701 |
2.6701 |
2.6701 |
| H3 |
1.0791 |
2.1116 |
| 1.8453 |
2.7111 |
3.3638 |
2.5207 |
3.8712 |
3.6042 |
4.9331 |
2.3148 |
2.3148 |
3.8084 |
3.8084 |
| H4 |
1.0791 |
2.1116 |
1.8453 |
| 3.3638 |
2.7111 |
3.8712 |
2.5207 |
4.9331 |
3.6042 |
3.8084 |
3.8084 |
2.3148 |
2.3148 |
| O5 |
2.4011 |
1.3440 |
2.7111 |
3.3638 |
| 2.1490 |
1.4090 |
3.4696 |
2.0081 |
4.1527 |
2.0772 |
2.0772 |
3.8686 |
3.8686 |
| O6 |
2.4011 |
1.3440 |
3.3638 |
2.7111 |
2.1490 |
| 3.4696 |
1.4090 |
4.1527 |
2.0081 |
3.8686 |
3.8686 |
2.0772 |
2.0772 |
| C7 |
2.7925 |
2.3463 |
2.5207 |
3.8712 |
1.4090 |
3.4696 |
| 4.6779 |
1.0912 |
5.4728 |
1.0975 |
1.0975 |
4.9385 |
4.9385 |
| C8 |
2.7925 |
2.3463 |
3.8712 |
2.5207 |
3.4696 |
1.4090 |
4.6779 |
| 5.4728 |
1.0912 |
4.9385 |
4.9385 |
1.0975 |
1.0975 |
| H9 |
3.8586 |
3.2303 |
3.6042 |
4.9331 |
2.0081 |
4.1527 |
1.0912 |
5.4728 |
| 6.1483 |
1.7871 |
1.7871 |
5.8022 |
5.8022 |
| H10 |
3.8586 |
3.2303 |
4.9331 |
3.6042 |
4.1527 |
2.0081 |
5.4728 |
1.0912 |
6.1483 |
| 5.8022 |
5.8022 |
1.7871 |
1.7871 |
| H11 |
2.7849 |
2.6701 |
2.3148 |
3.8084 |
2.0772 |
3.8686 |
1.0975 |
4.9385 |
1.7871 |
5.8022 |
| 1.7868 |
5.2685 |
4.9562 |
| H12 |
2.7849 |
2.6701 |
2.3148 |
3.8084 |
2.0772 |
3.8686 |
1.0975 |
4.9385 |
1.7871 |
5.8022 |
1.7868 |
| 4.9562 |
5.2685 |
| H13 |
2.7849 |
2.6701 |
3.8084 |
2.3148 |
3.8686 |
2.0772 |
4.9385 |
1.0975 |
5.8022 |
1.7871 |
5.2685 |
4.9562 |
| 1.7868 |
| H14 |
2.7849 |
2.6701 |
3.8084 |
2.3148 |
3.8686 |
2.0772 |
4.9385 |
1.0975 |
5.8022 |
1.7871 |
4.9562 |
5.2685 |
1.7868 |
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Maximum atom distance is 6.1483Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O5 |
126.922 |
|
C1 |
C2 |
O6 |
126.922 |
|
C2 |
O5 |
C7 |
116.897 |
|
C2 |
O6 |
C8 |
116.897 |
|
O5 |
C2 |
O6 |
106.156 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H3 |
121.237 |
|
C2 |
C1 |
H4 |
121.237 |
|
H3 |
C1 |
H4 |
117.527 |
|
O5 |
C7 |
H9 |
106.172 |
|
O5 |
C7 |
H11 |
111.335 |
|
O5 |
C7 |
H12 |
111.335 |
|
O6 |
C8 |
H10 |
106.172 |
|
O6 |
C8 |
H13 |
111.335 |
|
O6 |
C8 |
H14 |
111.335 |
|
H9 |
C7 |
H11 |
109.477 |
|
H9 |
C7 |
H12 |
109.477 |
|
H10 |
C8 |
H13 |
109.477 |
|
H10 |
C8 |
H14 |
109.477 |
|
H11 |
C7 |
H12 |
108.992 |
|
H13 |
C8 |
H14 |
108.992 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.