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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 CH2CHO (Vinyloxy radical)
2A" CS
1910171554
InChI=1S/C2H3O/c1-2-3/h2H,1H2 INChIKey=FATAVLOOLIRUNA-UHFFFAOYSA-N
mPW1PW91/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4296 |
0.0000 |
|
0.1230 |
-0.4116 |
0.0000 |
H2 |
0.2819 |
1.4975 |
0.0000 |
|
0.1587 |
-1.5155 |
0.0000 |
C3 |
1.0576 |
-0.5243 |
0.0000 |
|
-1.1634 |
0.1994 |
0.0000 |
O4 |
-1.1926 |
0.1080 |
0.0000 |
|
1.1736 |
0.2381 |
0.0000 |
H5 |
2.0958 |
-0.2117 |
0.0000 |
|
-2.0686 |
-0.3974 |
0.0000 |
H6 |
0.8179 |
-1.5816 |
0.0000 |
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-1.2366 |
1.2811 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
C3 |
O4 |
H5 |
H6 |
C1 |
|
1.1045 |
1.4242 |
1.2353 |
2.1917 |
2.1712 |
H2 |
1.1045 |
| 2.1655 |
2.0261 |
2.4922 |
3.1254 |
C3 |
1.4242 |
2.1655 |
| 2.3373 |
1.0843 |
1.0841 |
O4 |
1.2353 |
2.0261 |
2.3373 |
| 3.3039 |
2.6262 |
H5 |
2.1917 |
2.4922 |
1.0843 |
3.3039 |
| 1.8734 |
H6 |
2.1712 |
3.1254 |
1.0841 |
2.6262 |
1.8734 |
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Maximum atom distance is 3.3039Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C3 |
C1 |
O4 |
122.856 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C3 |
H5 |
121.192 |
|
C1 |
C3 |
H6 |
119.277 |
H2 |
C1 |
C3 |
117.260 |
|
H2 |
C1 |
O4 |
119.884 |
H5 |
C3 |
H6 |
119.531 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.