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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
HF/Def2TZVPP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
0.0000 |
0.0000 |
0.9054 |
|
0.9054 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2812 |
-0.4434 |
|
-0.4434 |
1.2812 |
0.0000 |
| C3 |
0.0000 |
-1.2812 |
-0.4434 |
|
-0.4434 |
-1.2812 |
0.0000 |
| C4 |
0.0000 |
0.7200 |
-1.6581 |
|
-1.6581 |
0.7200 |
0.0000 |
| C5 |
0.0000 |
-0.7200 |
-1.6581 |
|
-1.6581 |
-0.7200 |
0.0000 |
| H6 |
0.0000 |
2.3265 |
-0.2200 |
|
-0.2200 |
2.3265 |
0.0000 |
| H7 |
0.0000 |
-2.3265 |
-0.2200 |
|
-0.2200 |
-2.3265 |
0.0000 |
| H8 |
0.0000 |
1.2950 |
-2.5636 |
|
-2.5636 |
1.2950 |
0.0000 |
| H9 |
0.0000 |
-1.2950 |
-2.5636 |
|
-2.5636 |
-1.2950 |
0.0000 |
Atom - Atom Distances (Å)
| |
Se1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| Se1 |
| 1.8603 |
1.8603 |
2.6627 |
2.6627 |
2.5844 |
2.5844 |
3.7029 |
3.7029 |
| C2 |
1.8603 |
| 2.5623 |
1.3381 |
2.3410 |
1.0689 |
3.6145 |
2.1203 |
3.3365 |
| C3 |
1.8603 |
2.5623 |
| 2.3410 |
1.3381 |
3.6145 |
1.0689 |
3.3365 |
2.1203 |
| C4 |
2.6627 |
1.3381 |
2.3410 |
|
1.4400 |
2.1561 |
3.3688 |
1.0727 |
2.2092 |
| C5 |
2.6627 |
2.3410 |
1.3381 |
1.4400 |
| 3.3688 |
2.1561 |
2.2092 |
1.0727 |
| H6 |
2.5844 |
1.0689 |
3.6145 |
2.1561 |
3.3688 |
| 4.6529 |
2.5605 |
4.3137 |
| H7 |
2.5844 |
3.6145 |
1.0689 |
3.3688 |
2.1561 |
4.6529 |
| 4.3137 |
2.5605 |
| H8 |
3.7029 |
2.1203 |
3.3365 |
1.0727 |
2.2092 |
2.5605 |
4.3137 |
| 2.5901 |
| H9 |
3.7029 |
3.3365 |
2.1203 |
2.2092 |
1.0727 |
4.3137 |
2.5605 |
2.5901 |
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Maximum atom distance is 4.6529Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Se1 |
C2 |
C4 |
111.677 |
|
Se1 |
C3 |
C5 |
111.677 |
|
C2 |
Se1 |
C3 |
87.054 |
|
C2 |
C4 |
C5 |
114.796 |
|
C3 |
C5 |
C4 |
114.796 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Se1 |
C2 |
H6 |
121.466 |
|
Se1 |
C3 |
H7 |
121.466 |
|
C2 |
C4 |
H8 |
122.789 |
|
C3 |
C5 |
H9 |
122.789 |
|
C4 |
C2 |
H6 |
126.857 |
|
C4 |
C5 |
H9 |
122.415 |
|
C5 |
C3 |
H7 |
126.857 |
|
C5 |
C4 |
H8 |
122.415 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.