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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
HF/LANL2DZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.4544 |
-0.3193 |
0.0002 |
|
-2.4557 |
-0.3083 |
0.0164 |
| H2 |
2.4648 |
-1.3916 |
0.0005 |
|
-2.4707 |
-1.3799 |
0.0558 |
| H3 |
3.3924 |
0.1995 |
0.0001 |
|
-3.3915 |
0.2142 |
-0.0008 |
| C4 |
1.3136 |
0.3608 |
-0.0002 |
|
-1.3121 |
0.3663 |
-0.0109 |
| H5 |
1.2897 |
1.4374 |
-0.0005 |
|
-1.2835 |
1.4421 |
-0.0505 |
| O6 |
0.0853 |
-0.2626 |
-0.0002 |
|
-0.0864 |
-0.2620 |
0.0095 |
| C7 |
-1.1033 |
0.5549 |
0.0003 |
|
1.1057 |
0.5497 |
-0.0220 |
| H8 |
-1.1023 |
1.1888 |
-0.8809 |
|
1.1056 |
1.1510 |
-0.9257 |
| H9 |
-1.1021 |
1.1880 |
0.8819 |
|
1.1090 |
1.2145 |
0.8359 |
| C10 |
-2.3026 |
-0.3783 |
-0.0000 |
|
2.3010 |
-0.3881 |
0.0095 |
| H11 |
-2.2860 |
-1.0114 |
-0.8777 |
|
2.2799 |
-1.0527 |
-0.8444 |
| H12 |
-2.2858 |
-1.0122 |
0.8770 |
|
2.2832 |
-0.9895 |
0.9091 |
| H13 |
-3.2249 |
0.1931 |
0.0003 |
|
3.2257 |
0.1789 |
-0.0128 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
H5 |
O6 |
C7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
| C1 |
|
1.0724 |
1.0719 |
1.3281 |
2.1077 |
2.3698 |
3.6635 |
3.9624 |
3.9621 |
4.7574 |
4.8704 |
4.8702 |
5.7024 |
| H2 |
1.0724 |
| 1.8418 |
2.0967 |
3.0634 |
2.6338 |
4.0645 |
4.4899 |
4.4893 |
4.8739 |
4.8462 |
4.8457 |
5.9063 |
| H3 |
1.0719 |
1.8418 |
| 2.0850 |
2.4401 |
3.3392 |
4.5098 |
4.6859 |
4.6857 |
5.7243 |
5.8721 |
5.8719 |
6.6173 |
| C4 |
1.3281 |
2.0967 |
2.0850 |
|
1.0769 |
1.3775 |
2.4247 |
2.7015 |
2.7015 |
3.6910 |
3.9510 |
3.9510 |
4.5417 |
| H5 |
2.1077 |
3.0634 |
2.4401 |
1.0769 |
| 2.0834 |
2.5505 |
2.5610 |
2.5616 |
4.0251 |
4.4217 |
4.4221 |
4.6830 |
| O6 |
2.3698 |
2.6338 |
3.3392 |
1.3775 |
2.0834 |
|
1.4426 |
2.0718 |
2.0718 |
2.3907 |
2.6370 |
2.6370 |
3.3414 |
| C7 |
3.6635 |
4.0645 |
4.5098 |
2.4247 |
2.5505 |
1.4426 |
|
1.0854 |
1.0854 |
1.5196 |
2.1501 |
2.1501 |
2.1522 |
| H8 |
3.9624 |
4.4899 |
4.6859 |
2.7015 |
2.5610 |
2.0718 |
1.0854 |
| 1.7628 |
2.1615 |
2.4984 |
3.0553 |
2.5047 |
| H9 |
3.9621 |
4.4893 |
4.6857 |
2.7015 |
2.5616 |
2.0718 |
1.0854 |
1.7628 |
| 2.1615 |
3.0553 |
2.4983 |
2.5047 |
| C10 |
4.7574 |
4.8739 |
5.7243 |
3.6910 |
4.0251 |
2.3907 |
1.5196 |
2.1615 |
2.1615 |
|
1.0823 |
1.0823 |
1.0849 |
| H11 |
4.8704 |
4.8462 |
5.8721 |
3.9510 |
4.4217 |
2.6370 |
2.1501 |
2.4984 |
3.0553 |
1.0823 |
| 1.7547 |
1.7616 |
| H12 |
4.8702 |
4.8457 |
5.8719 |
3.9510 |
4.4221 |
2.6370 |
2.1501 |
3.0553 |
2.4983 |
1.0823 |
1.7547 |
| 1.7616 |
| H13 |
5.7024 |
5.9063 |
6.6173 |
4.5417 |
4.6830 |
3.3414 |
2.1522 |
2.5047 |
2.5047 |
1.0849 |
1.7616 |
1.7616 |
|
Maximum atom distance is 6.6173Å
between atoms H3 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
O6 |
122.286 |
|
C4 |
O6 |
C7 |
118.571 |
|
O6 |
C7 |
C10 |
107.592 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H5 |
122.079 |
|
H2 |
C1 |
H3 |
118.388 |
|
H2 |
C1 |
C4 |
121.361 |
|
H3 |
C1 |
C4 |
120.251 |
|
H5 |
C4 |
O6 |
115.635 |
|
O6 |
C7 |
H8 |
109.262 |
|
O6 |
C7 |
H9 |
109.262 |
|
C7 |
C10 |
H11 |
110.320 |
|
C7 |
C10 |
H12 |
110.320 |
|
C7 |
C10 |
H13 |
110.334 |
|
H8 |
C7 |
H9 |
108.592 |
|
H8 |
C7 |
C10 |
111.050 |
|
H9 |
C7 |
C10 |
111.051 |
|
H11 |
C10 |
H12 |
108.320 |
|
H11 |
C10 |
H13 |
108.746 |
|
H12 |
C10 |
H13 |
108.746 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.