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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 C4H4Se (selenophene)
1A1 C2V
1910171554
InChI=1S/C4H4Se/c1-2-4-5-3-1/h1-4H INChIKey=MABNMNVCOAICNO-UHFFFAOYSA-N
BLYP/6-311G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
0.0000 |
0.0000 |
0.9258 |
|
0.9258 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.3035 |
-0.4558 |
|
-0.4558 |
1.3035 |
0.0000 |
| C3 |
0.0000 |
-1.3035 |
-0.4558 |
|
-0.4558 |
-1.3035 |
0.0000 |
| C4 |
0.0000 |
0.7196 |
-1.6958 |
|
-1.6958 |
0.7196 |
0.0000 |
| C5 |
0.0000 |
-0.7196 |
-1.6958 |
|
-1.6958 |
-0.7196 |
0.0000 |
| H6 |
0.0000 |
2.3629 |
-0.2134 |
|
-0.2134 |
2.3629 |
0.0000 |
| H7 |
0.0000 |
-2.3629 |
-0.2134 |
|
-0.2134 |
-2.3629 |
0.0000 |
| H8 |
0.0000 |
1.3076 |
-2.6157 |
|
-2.6157 |
1.3076 |
0.0000 |
| H9 |
0.0000 |
-1.3076 |
-2.6157 |
|
-2.6157 |
-1.3076 |
0.0000 |
Atom - Atom Distances (Å)
| |
Se1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| Se1 |
| 1.8994 |
1.8994 |
2.7186 |
2.7186 |
2.6232 |
2.6232 |
3.7752 |
3.7752 |
| C2 |
1.8994 |
| 2.6069 |
1.3707 |
2.3729 |
1.0868 |
3.6744 |
2.1599 |
3.3886 |
| C3 |
1.8994 |
2.6069 |
| 2.3729 |
1.3707 |
3.6744 |
1.0868 |
3.3886 |
2.1599 |
| C4 |
2.7186 |
1.3707 |
2.3729 |
|
1.4392 |
2.2132 |
3.4205 |
1.0917 |
2.2261 |
| C5 |
2.7186 |
2.3729 |
1.3707 |
1.4392 |
| 3.4205 |
2.2132 |
2.2261 |
1.0917 |
| H6 |
2.6232 |
1.0868 |
3.6744 |
2.2132 |
3.4205 |
| 4.7259 |
2.6239 |
4.3868 |
| H7 |
2.6232 |
3.6744 |
1.0868 |
3.4205 |
2.2132 |
4.7259 |
| 4.3868 |
2.6239 |
| H8 |
3.7752 |
2.1599 |
3.3886 |
1.0917 |
2.2261 |
2.6239 |
4.3868 |
| 2.6152 |
| H9 |
3.7752 |
3.3886 |
2.1599 |
2.2261 |
1.0917 |
4.3868 |
2.6239 |
2.6152 |
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Maximum atom distance is 4.7259Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Se1 |
C2 |
C4 |
111.453 |
|
Se1 |
C3 |
C5 |
111.453 |
|
C2 |
Se1 |
C3 |
86.667 |
|
C2 |
C4 |
C5 |
115.214 |
|
C3 |
C5 |
C4 |
115.214 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Se1 |
C2 |
H6 |
120.447 |
|
Se1 |
C3 |
H7 |
120.447 |
|
C2 |
C4 |
H8 |
122.196 |
|
C3 |
C5 |
H9 |
122.196 |
|
C4 |
C2 |
H6 |
128.100 |
|
C4 |
C5 |
H9 |
122.591 |
|
C5 |
C3 |
H7 |
128.100 |
|
C5 |
C4 |
H8 |
122.591 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.