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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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Geometry for C2H3OC2H5 (Ethene, ethoxy-)
1A C1
1910171554
InChI=1S/C4H8O/c1-3-5-4-2/h3H,1,4H2,2H3 INChIKey=FJKIXWOMBXYWOQ-UHFFFAOYSA-N
B3LYP/CEP-121G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.5239 |
-0.3157 |
0.0002 |
|
-2.5225 |
0.3266 |
0.0002 |
| H2 |
-2.5458 |
-1.4020 |
0.0007 |
|
-2.5397 |
1.4130 |
0.0006 |
| H3 |
-3.4648 |
0.2262 |
0.0001 |
|
-3.4657 |
-0.2112 |
0.0001 |
| C4 |
-1.3546 |
0.3608 |
-0.0003 |
|
-1.3561 |
-0.3549 |
-0.0003 |
| H5 |
-1.3007 |
1.4526 |
-0.0008 |
|
-1.3070 |
-1.4469 |
-0.0007 |
| O6 |
-0.1167 |
-0.3024 |
-0.0003 |
|
-0.1154 |
0.3029 |
-0.0004 |
| C7 |
1.0832 |
0.5571 |
0.0004 |
|
1.0808 |
-0.5618 |
0.0005 |
| H8 |
1.0689 |
1.1978 |
0.8967 |
|
1.0638 |
-1.2023 |
0.8968 |
| H9 |
1.0691 |
1.1991 |
-0.8948 |
|
1.0639 |
-1.2039 |
-0.8947 |
| C10 |
2.3058 |
-0.3684 |
-0.0001 |
|
2.3073 |
0.3584 |
-0.0002 |
| H11 |
2.3005 |
-1.0104 |
0.8881 |
|
2.3049 |
1.0005 |
0.8880 |
| H12 |
2.3009 |
-1.0089 |
-0.8894 |
|
2.3053 |
0.9988 |
-0.8896 |
| H13 |
3.2297 |
0.2252 |
0.0006 |
|
3.2287 |
-0.2392 |
0.0006 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
H5 |
O6 |
C7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
| C1 |
|
1.0866 |
1.0857 |
1.3509 |
2.1501 |
2.4073 |
3.7112 |
4.0004 |
4.0007 |
4.8300 |
4.9544 |
4.9549 |
5.7790 |
| H2 |
1.0866 |
| 1.8696 |
2.1275 |
3.1143 |
2.6664 |
4.1240 |
4.5418 |
4.5427 |
4.9604 |
4.9425 |
4.9434 |
6.0004 |
| H3 |
1.0857 |
1.8696 |
| 2.1145 |
2.4874 |
3.3896 |
4.5600 |
4.7226 |
4.7227 |
5.8011 |
5.9629 |
5.9632 |
6.6945 |
| C4 |
1.3509 |
2.1275 |
2.1145 |
|
1.0931 |
1.4044 |
2.4457 |
2.7164 |
2.7161 |
3.7322 |
4.0036 |
4.0036 |
4.5863 |
| H5 |
2.1501 |
3.1143 |
2.4874 |
1.0931 |
| 2.1171 |
2.5465 |
2.5467 |
2.5455 |
4.0401 |
4.4525 |
4.4519 |
4.6937 |
| O6 |
2.4073 |
2.6664 |
3.3896 |
1.4044 |
2.1171 |
|
1.4760 |
2.1121 |
2.1121 |
2.4233 |
2.6709 |
2.6710 |
3.3878 |
| C7 |
3.7112 |
4.1240 |
4.5600 |
2.4457 |
2.5465 |
1.4760 |
|
1.1018 |
1.1018 |
1.5333 |
2.1741 |
2.1741 |
2.1720 |
| H8 |
4.0004 |
4.5418 |
4.7226 |
2.7164 |
2.5467 |
2.1121 |
1.1018 |
| 1.7915 |
2.1879 |
2.5284 |
3.0947 |
2.5334 |
| H9 |
4.0007 |
4.5427 |
4.7227 |
2.7161 |
2.5455 |
2.1121 |
1.1018 |
1.7915 |
| 2.1879 |
3.0947 |
2.5284 |
2.5335 |
| C10 |
4.8300 |
4.9604 |
5.8011 |
3.7322 |
4.0401 |
2.4233 |
1.5333 |
2.1879 |
2.1879 |
|
1.0959 |
1.0959 |
1.0982 |
| H11 |
4.9544 |
4.9425 |
5.9629 |
4.0036 |
4.4525 |
2.6709 |
2.1741 |
2.5284 |
3.0947 |
1.0959 |
| 1.7776 |
1.7826 |
| H12 |
4.9549 |
4.9434 |
5.9632 |
4.0036 |
4.4519 |
2.6710 |
2.1741 |
3.0947 |
2.5284 |
1.0959 |
1.7776 |
| 1.7826 |
| H13 |
5.7790 |
6.0004 |
6.6945 |
4.5863 |
4.6937 |
3.3878 |
2.1720 |
2.5334 |
2.5335 |
1.0982 |
1.7826 |
1.7826 |
|
Maximum atom distance is 6.6945Å
between atoms H3 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
O6 |
121.772 |
|
C4 |
O6 |
C7 |
116.205 |
|
O6 |
C7 |
C10 |
107.258 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H5 |
122.873 |
|
H2 |
C1 |
H3 |
118.786 |
|
H2 |
C1 |
C4 |
121.201 |
|
H3 |
C1 |
C4 |
120.014 |
|
H5 |
C4 |
O6 |
115.355 |
|
O6 |
C7 |
H8 |
109.181 |
|
O6 |
C7 |
H9 |
109.180 |
|
C7 |
C10 |
H11 |
110.454 |
|
C7 |
C10 |
H12 |
110.456 |
|
C7 |
C10 |
H13 |
110.155 |
|
H8 |
C7 |
H9 |
108.779 |
|
H8 |
C7 |
C10 |
111.199 |
|
H9 |
C7 |
C10 |
111.199 |
|
H11 |
C10 |
H12 |
108.382 |
|
H11 |
C10 |
H13 |
108.668 |
|
H12 |
C10 |
H13 |
108.669 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.