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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
MP2/cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.4199 |
|
1.4199 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0626 |
|
0.0626 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.9328 |
1.9790 |
|
1.9790 |
0.0000 |
0.9328 |
| H4 |
0.0000 |
-0.9328 |
1.9790 |
|
1.9790 |
0.0000 |
-0.9328 |
| O5 |
0.0000 |
1.0805 |
-0.7521 |
|
-0.7521 |
0.0000 |
1.0805 |
| O6 |
0.0000 |
-1.0805 |
-0.7521 |
|
-0.7521 |
0.0000 |
-1.0805 |
| C7 |
0.0000 |
2.3413 |
-0.0964 |
|
-0.0964 |
0.0000 |
2.3413 |
| C8 |
0.0000 |
-2.3413 |
-0.0964 |
|
-0.0964 |
0.0000 |
-2.3413 |
| H9 |
0.0000 |
3.0942 |
-0.8954 |
|
-0.8954 |
0.0000 |
3.0942 |
| H10 |
0.0000 |
-3.0942 |
-0.8954 |
|
-0.8954 |
0.0000 |
-3.0942 |
| H11 |
-0.8995 |
2.4658 |
0.5317 |
|
0.5317 |
-0.8995 |
2.4658 |
| H12 |
0.8995 |
2.4658 |
0.5317 |
|
0.5317 |
0.8995 |
2.4658 |
| H13 |
0.8995 |
-2.4658 |
0.5317 |
|
0.5317 |
0.8995 |
-2.4658 |
| H14 |
-0.8995 |
-2.4658 |
0.5317 |
|
0.5317 |
-0.8995 |
-2.4658 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
O5 |
O6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3573 |
1.0875 |
1.0875 |
2.4259 |
2.4259 |
2.7894 |
2.7894 |
3.8645 |
3.8645 |
2.7710 |
2.7710 |
2.7710 |
2.7710 |
| C2 |
1.3573 |
| 2.1314 |
2.1314 |
1.3532 |
1.3532 |
2.3467 |
2.3467 |
3.2391 |
3.2391 |
2.6664 |
2.6664 |
2.6664 |
2.6664 |
| H3 |
1.0875 |
2.1314 |
| 1.8657 |
2.7351 |
3.3930 |
2.5082 |
3.8765 |
3.5963 |
4.9476 |
2.2921 |
2.2921 |
3.8019 |
3.8019 |
| H4 |
1.0875 |
2.1314 |
1.8657 |
| 3.3930 |
2.7351 |
3.8765 |
2.5082 |
4.9476 |
3.5963 |
3.8019 |
3.8019 |
2.2921 |
2.2921 |
| O5 |
2.4259 |
1.3532 |
2.7351 |
3.3930 |
| 2.1611 |
1.4211 |
3.4841 |
2.0187 |
4.1772 |
2.0920 |
2.0920 |
3.8774 |
3.8774 |
| O6 |
2.4259 |
1.3532 |
3.3930 |
2.7351 |
2.1611 |
| 3.4841 |
1.4211 |
4.1772 |
2.0187 |
3.8774 |
3.8774 |
2.0920 |
2.0920 |
| C7 |
2.7894 |
2.3467 |
2.5082 |
3.8765 |
1.4211 |
3.4841 |
| 4.6826 |
1.0978 |
5.4939 |
1.1041 |
1.1041 |
4.9307 |
4.9307 |
| C8 |
2.7894 |
2.3467 |
3.8765 |
2.5082 |
3.4841 |
1.4211 |
4.6826 |
| 5.4939 |
1.0978 |
4.9307 |
4.9307 |
1.1041 |
1.1041 |
| H9 |
3.8645 |
3.2391 |
3.5963 |
4.9476 |
2.0187 |
4.1772 |
1.0978 |
5.4939 |
| 6.1883 |
1.8002 |
1.8002 |
5.8103 |
5.8103 |
| H10 |
3.8645 |
3.2391 |
4.9476 |
3.5963 |
4.1772 |
2.0187 |
5.4939 |
1.0978 |
6.1883 |
| 5.8103 |
5.8103 |
1.8002 |
1.8002 |
| H11 |
2.7710 |
2.6664 |
2.2921 |
3.8019 |
2.0920 |
3.8774 |
1.1041 |
4.9307 |
1.8002 |
5.8103 |
| 1.7990 |
5.2495 |
4.9317 |
| H12 |
2.7710 |
2.6664 |
2.2921 |
3.8019 |
2.0920 |
3.8774 |
1.1041 |
4.9307 |
1.8002 |
5.8103 |
1.7990 |
| 4.9317 |
5.2495 |
| H13 |
2.7710 |
2.6664 |
3.8019 |
2.2921 |
3.8774 |
2.0920 |
4.9307 |
1.1041 |
5.8103 |
1.8002 |
5.2495 |
4.9317 |
| 1.7990 |
| H14 |
2.7710 |
2.6664 |
3.8019 |
2.2921 |
3.8774 |
2.0920 |
4.9307 |
1.1041 |
5.8103 |
1.8002 |
4.9317 |
5.2495 |
1.7990 |
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Maximum atom distance is 6.1883Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O5 |
127.014 |
|
C1 |
C2 |
O6 |
127.014 |
|
C2 |
O5 |
C7 |
115.508 |
|
C2 |
O6 |
C8 |
115.508 |
|
O5 |
C2 |
O6 |
105.973 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H3 |
120.936 |
|
C2 |
C1 |
H4 |
120.936 |
|
H3 |
C1 |
H4 |
118.128 |
|
O5 |
C7 |
H9 |
105.816 |
|
O5 |
C7 |
H11 |
111.255 |
|
O5 |
C7 |
H12 |
111.255 |
|
O6 |
C8 |
H10 |
105.816 |
|
O6 |
C8 |
H13 |
111.255 |
|
O6 |
C8 |
H14 |
111.255 |
|
H9 |
C7 |
H11 |
109.676 |
|
H9 |
C7 |
H12 |
109.676 |
|
H10 |
C8 |
H13 |
109.676 |
|
H10 |
C8 |
H14 |
109.676 |
|
H11 |
C7 |
H12 |
109.109 |
|
H13 |
C8 |
H14 |
109.109 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.