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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 H2CSe (Selenoformaldehyde)
1A1 C2V
1910171554
InChI=1S/CH2Se/c1-2/h1H2 INChIKey=
B3PW91/aug-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 |
-1.3907 |
|
-1.3907 |
0.0000 |
0.0000 |
| Se2 |
0.0000 |
0.0000 |
0.3610 |
|
0.3610 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.9321 |
-1.9653 |
|
-1.9653 |
0.9321 |
0.0000 |
| H4 |
0.0000 |
-0.9321 |
-1.9653 |
|
-1.9653 |
-0.9321 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
Se2 |
H3 |
H4 |
| C1 |
| 1.7518 |
1.0949 |
1.0949 |
| Se2 |
1.7518 |
| 2.5061 |
2.5061 |
| H3 |
1.0949 |
2.5061 |
| 1.8641 |
| H4 |
1.0949 |
2.5061 |
1.8641 |
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Maximum atom distance is 2.5061Å
between atoms Se2 and H3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Se2 |
C1 |
H3 |
121.650 |
|
Se2 |
C1 |
H4 |
121.650 |
|
H3 |
C1 |
H4 |
116.699 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.