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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
wB97X-D/SDD
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
0.0000 |
0.0000 |
0.9260 |
|
0.9260 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2984 |
-0.4543 |
|
-0.4543 |
1.2984 |
0.0000 |
| C3 |
0.0000 |
-1.2984 |
-0.4543 |
|
-0.4543 |
-1.2984 |
0.0000 |
| C4 |
0.0000 |
0.7231 |
-1.6979 |
|
-1.6979 |
0.7231 |
0.0000 |
| C5 |
0.0000 |
-0.7231 |
-1.6979 |
|
-1.6979 |
-0.7231 |
0.0000 |
| H6 |
0.0000 |
2.3523 |
-0.2175 |
|
-0.2175 |
2.3523 |
0.0000 |
| H7 |
0.0000 |
-2.3523 |
-0.2175 |
|
-0.2175 |
-2.3523 |
0.0000 |
| H8 |
0.0000 |
1.3065 |
-2.6108 |
|
-2.6108 |
1.3065 |
0.0000 |
| H9 |
0.0000 |
-1.3065 |
-2.6108 |
|
-2.6108 |
-1.3065 |
0.0000 |
Atom - Atom Distances (Å)
| |
Se1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| Se1 |
| 1.8950 |
1.8950 |
2.7217 |
2.7217 |
2.6155 |
2.6155 |
3.7704 |
3.7704 |
| C2 |
1.8950 |
| 2.5967 |
1.3702 |
2.3733 |
1.0803 |
3.6584 |
2.1565 |
3.3817 |
| C3 |
1.8950 |
2.5967 |
| 2.3733 |
1.3702 |
3.6584 |
1.0803 |
3.3817 |
2.1565 |
| C4 |
2.7217 |
1.3702 |
2.3733 |
|
1.4462 |
2.2014 |
3.4132 |
1.0834 |
2.2254 |
| C5 |
2.7217 |
2.3733 |
1.3702 |
1.4462 |
| 3.4132 |
2.2014 |
2.2254 |
1.0834 |
| H6 |
2.6155 |
1.0803 |
3.6584 |
2.2014 |
3.4132 |
| 4.7047 |
2.6119 |
4.3721 |
| H7 |
2.6155 |
3.6584 |
1.0803 |
3.4132 |
2.2014 |
4.7047 |
| 4.3721 |
2.6119 |
| H8 |
3.7704 |
2.1565 |
3.3817 |
1.0834 |
2.2254 |
2.6119 |
4.3721 |
| 2.6130 |
| H9 |
3.7704 |
3.3817 |
2.1565 |
2.2254 |
1.0834 |
4.3721 |
2.6119 |
2.6130 |
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Maximum atom distance is 4.7047Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Se1 |
C2 |
C4 |
111.926 |
|
Se1 |
C3 |
C5 |
111.926 |
|
C2 |
Se1 |
C3 |
86.496 |
|
C2 |
C4 |
C5 |
114.826 |
|
C3 |
C5 |
C4 |
114.826 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Se1 |
C2 |
H6 |
120.581 |
|
Se1 |
C3 |
H7 |
120.581 |
|
C2 |
C4 |
H8 |
122.592 |
|
C3 |
C5 |
H9 |
122.592 |
|
C4 |
C2 |
H6 |
127.493 |
|
C4 |
C5 |
H9 |
122.582 |
|
C5 |
C3 |
H7 |
127.493 |
|
C5 |
C4 |
H8 |
122.582 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.