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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
HF/Def2TZVPP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3548 |
|
0.0000 |
1.3548 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.0095 |
|
0.0000 |
-0.0095 |
0.0000 |
| H3 |
0.0000 |
0.8917 |
1.8708 |
|
0.8917 |
1.8708 |
0.0000 |
| H4 |
0.0000 |
-0.8917 |
1.8708 |
|
-0.8917 |
1.8708 |
0.0000 |
| O5 |
0.0000 |
1.2223 |
-0.7782 |
|
1.2223 |
-0.7782 |
0.0000 |
| O6 |
0.0000 |
-1.2223 |
-0.7782 |
|
-1.2223 |
-0.7782 |
0.0000 |
| C7 |
0.0000 |
2.5002 |
-0.0431 |
|
2.5002 |
-0.0431 |
0.0000 |
| C8 |
0.0000 |
-2.5002 |
-0.0431 |
|
-2.5002 |
-0.0431 |
0.0000 |
| H9 |
0.0000 |
3.3618 |
-0.6274 |
|
3.3618 |
-0.6274 |
0.0000 |
| H10 |
0.0000 |
-3.3618 |
-0.6274 |
|
-3.3618 |
-0.6274 |
0.0000 |
| H11 |
-0.8058 |
2.6871 |
0.6023 |
|
2.6871 |
0.6023 |
-0.8058 |
| H12 |
0.8058 |
2.6871 |
0.6023 |
|
2.6871 |
0.6023 |
0.8058 |
| H13 |
0.8058 |
-2.6871 |
0.6023 |
|
-2.6871 |
0.6023 |
0.8058 |
| H14 |
-0.8058 |
-2.6871 |
0.6023 |
|
-2.6871 |
0.6023 |
-0.8058 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
O5 |
O6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3643 |
1.0303 |
1.0303 |
2.4583 |
2.4583 |
2.8644 |
2.8644 |
3.9026 |
3.9026 |
2.9045 |
2.9045 |
2.9045 |
2.9045 |
| C2 |
1.3643 |
| 2.0810 |
2.0810 |
1.4439 |
1.4439 |
2.5004 |
2.5004 |
3.4181 |
3.4181 |
2.8713 |
2.8713 |
2.8713 |
2.8713 |
| H3 |
1.0303 |
2.0810 |
| 1.7834 |
2.6695 |
3.3891 |
2.5000 |
3.8946 |
3.5131 |
4.9329 |
2.3414 |
2.3414 |
3.8816 |
3.8816 |
| H4 |
1.0303 |
2.0810 |
1.7834 |
| 3.3891 |
2.6695 |
3.8946 |
2.5000 |
4.9329 |
3.5131 |
3.8816 |
3.8816 |
2.3414 |
2.3414 |
| O5 |
2.4583 |
1.4439 |
2.6695 |
3.3891 |
| 2.4445 |
1.4743 |
3.7943 |
2.1448 |
4.5865 |
2.1681 |
2.1681 |
4.2235 |
4.2235 |
| O6 |
2.4583 |
1.4439 |
3.3891 |
2.6695 |
2.4445 |
| 3.7943 |
1.4743 |
4.5865 |
2.1448 |
4.2235 |
4.2235 |
2.1681 |
2.1681 |
| C7 |
2.8644 |
2.5004 |
2.5000 |
3.8946 |
1.4743 |
3.7943 |
| 5.0004 |
1.0410 |
5.8910 |
1.0491 |
1.0491 |
5.2890 |
5.2890 |
| C8 |
2.8644 |
2.5004 |
3.8946 |
2.5000 |
3.7943 |
1.4743 |
5.0004 |
| 5.8910 |
1.0410 |
5.2890 |
5.2890 |
1.0491 |
1.0491 |
| H9 |
3.9026 |
3.4181 |
3.5131 |
4.9329 |
2.1448 |
4.5865 |
1.0410 |
5.8910 |
| 6.7235 |
1.6176 |
1.6176 |
6.2250 |
6.2250 |
| H10 |
3.9026 |
3.4181 |
4.9329 |
3.5131 |
4.5865 |
2.1448 |
5.8910 |
1.0410 |
6.7235 |
| 6.2250 |
6.2250 |
1.6176 |
1.6176 |
| H11 |
2.9045 |
2.8713 |
2.3414 |
3.8816 |
2.1681 |
4.2235 |
1.0491 |
5.2890 |
1.6176 |
6.2250 |
| 1.6116 |
5.6107 |
5.3743 |
| H12 |
2.9045 |
2.8713 |
2.3414 |
3.8816 |
2.1681 |
4.2235 |
1.0491 |
5.2890 |
1.6176 |
6.2250 |
1.6116 |
| 5.3743 |
5.6107 |
| H13 |
2.9045 |
2.8713 |
3.8816 |
2.3414 |
4.2235 |
2.1681 |
5.2890 |
1.0491 |
6.2250 |
1.6176 |
5.6107 |
5.3743 |
| 1.6116 |
| H14 |
2.9045 |
2.8713 |
3.8816 |
2.3414 |
4.2235 |
2.1681 |
5.2890 |
1.0491 |
6.2250 |
1.6176 |
5.3743 |
5.6107 |
1.6116 |
|
Maximum atom distance is 6.7235Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O5 |
122.165 |
|
C1 |
C2 |
O6 |
122.165 |
|
C2 |
O5 |
C7 |
117.926 |
|
C2 |
O6 |
C8 |
117.926 |
|
O5 |
C2 |
O6 |
115.670 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H3 |
120.057 |
|
C2 |
C1 |
H4 |
120.057 |
|
H3 |
C1 |
H4 |
119.887 |
|
O5 |
C7 |
H9 |
115.945 |
|
O5 |
C7 |
H11 |
117.462 |
|
O5 |
C7 |
H12 |
117.462 |
|
O6 |
C8 |
H10 |
115.945 |
|
O6 |
C8 |
H13 |
117.462 |
|
O6 |
C8 |
H14 |
117.462 |
|
H9 |
C7 |
H11 |
101.408 |
|
H9 |
C7 |
H12 |
101.408 |
|
H10 |
C8 |
H13 |
101.408 |
|
H10 |
C8 |
H14 |
101.408 |
|
H11 |
C7 |
H12 |
100.357 |
|
H13 |
C8 |
H14 |
100.357 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.