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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 C2H3OC2H5 (Ethene, ethoxy-)
1A C1
1910171554
InChI=1S/C4H8O/c1-3-5-4-2/h3H,1,4H2,2H3 INChIKey=FJKIXWOMBXYWOQ-UHFFFAOYSA-N
BLYP/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.4664 |
-0.2914 |
0.0204 |
|
-2.4671 |
0.2854 |
0.0204 |
| H2 |
-2.5253 |
-1.3747 |
0.1208 |
|
-2.5286 |
1.3686 |
0.1208 |
| H3 |
-3.3937 |
0.2750 |
-0.0355 |
|
-3.3930 |
-0.2832 |
-0.0355 |
| C4 |
-1.2898 |
0.3471 |
-0.0457 |
|
-1.2890 |
-0.3503 |
-0.0457 |
| H5 |
-1.2237 |
1.4374 |
-0.1452 |
|
-1.2202 |
-1.4403 |
-0.1452 |
| O6 |
-0.0873 |
-0.3083 |
-0.0140 |
|
-0.0881 |
0.3081 |
-0.0140 |
| C7 |
1.0780 |
0.5393 |
0.0678 |
|
1.0793 |
-0.5367 |
0.0678 |
| H8 |
1.0674 |
1.0957 |
1.0247 |
|
1.0700 |
-1.0931 |
1.0247 |
| H9 |
1.0574 |
1.2812 |
-0.7537 |
|
1.0605 |
-1.2786 |
-0.7537 |
| C10 |
2.3164 |
-0.3502 |
-0.0313 |
|
2.3156 |
0.3558 |
-0.0313 |
| H11 |
2.3306 |
-1.0870 |
0.7856 |
|
2.3279 |
1.0926 |
0.7856 |
| H12 |
2.3288 |
-0.8938 |
-0.9878 |
|
2.3266 |
0.8995 |
-0.9878 |
| H13 |
3.2282 |
0.2630 |
0.0354 |
|
3.2288 |
-0.2551 |
0.0354 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
H5 |
O6 |
C7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
| C1 |
|
1.0896 |
1.0880 |
1.3403 |
2.1355 |
2.3794 |
3.6407 |
3.9268 |
3.9356 |
4.7834 |
4.9223 |
4.9369 |
5.7215 |
| H2 |
1.0896 |
| 1.8708 |
2.1257 |
3.1101 |
2.6644 |
4.0804 |
4.4528 |
4.5447 |
4.9513 |
4.9096 |
5.0022 |
5.9826 |
| H3 |
1.0880 |
1.8708 |
| 2.1051 |
2.4641 |
3.3574 |
4.4806 |
4.6582 |
4.6195 |
5.7442 |
5.9410 |
5.9177 |
6.6222 |
| C4 |
1.3403 |
2.1257 |
2.1051 |
|
1.0968 |
1.3699 |
2.3783 |
2.6949 |
2.6236 |
3.6731 |
3.9818 |
3.9398 |
4.5195 |
| H5 |
2.1355 |
3.1101 |
2.4641 |
1.0968 |
| 2.0870 |
2.4798 |
2.5951 |
2.3660 |
3.9674 |
4.4577 |
4.3318 |
4.6077 |
| O6 |
2.3794 |
2.6644 |
3.3574 |
1.3699 |
2.0870 |
|
1.4433 |
2.0936 |
2.0938 |
2.4042 |
2.6631 |
2.6700 |
3.3647 |
| C7 |
3.6407 |
4.0804 |
4.4806 |
2.3783 |
2.4798 |
1.4433 |
|
1.1069 |
1.1071 |
1.5280 |
2.1746 |
2.1755 |
2.1682 |
| H8 |
3.9268 |
4.4528 |
4.6582 |
2.6949 |
2.5951 |
2.0936 |
1.1069 |
| 1.7880 |
2.1830 |
2.5331 |
3.0983 |
2.5182 |
| H9 |
3.9356 |
4.5447 |
4.6195 |
2.6236 |
2.3660 |
2.0938 |
1.1071 |
1.7880 |
| 2.1836 |
3.0981 |
2.5302 |
2.5242 |
| C10 |
4.7834 |
4.9513 |
5.7442 |
3.6731 |
3.9674 |
2.4042 |
1.5280 |
2.1830 |
2.1836 |
|
1.1002 |
1.1003 |
1.1008 |
| H11 |
4.9223 |
4.9096 |
5.9410 |
3.9818 |
4.4577 |
2.6631 |
2.1746 |
2.5331 |
3.0981 |
1.1002 |
| 1.7839 |
1.7863 |
| H12 |
4.9369 |
5.0022 |
5.9177 |
3.9398 |
4.3318 |
2.6700 |
2.1755 |
3.0983 |
2.5302 |
1.1003 |
1.7839 |
| 1.7872 |
| H13 |
5.7215 |
5.9826 |
6.6222 |
4.5195 |
4.6077 |
3.3647 |
2.1682 |
2.5182 |
2.5242 |
1.1008 |
1.7863 |
1.7872 |
|
Maximum atom distance is 6.6222Å
between atoms H3 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
O6 |
122.787 |
|
C4 |
O6 |
C7 |
115.409 |
|
O6 |
C7 |
C10 |
107.990 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H5 |
122.072 |
|
H2 |
C1 |
H3 |
118.439 |
|
H2 |
C1 |
C4 |
121.714 |
|
H3 |
C1 |
C4 |
119.844 |
|
H5 |
C4 |
O6 |
115.135 |
|
O6 |
C7 |
H8 |
109.662 |
|
O6 |
C7 |
H9 |
109.662 |
|
C7 |
C10 |
H11 |
110.616 |
|
C7 |
C10 |
H12 |
110.681 |
|
C7 |
C10 |
H13 |
110.069 |
|
H8 |
C7 |
H9 |
107.728 |
|
H8 |
C7 |
C10 |
110.880 |
|
H9 |
C7 |
C10 |
110.916 |
|
H11 |
C10 |
H12 |
108.324 |
|
H11 |
C10 |
H13 |
108.506 |
|
H12 |
C10 |
H13 |
108.577 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.