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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
B97D3/aug-cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
0.0000 |
0.0000 |
0.9198 |
|
0.9198 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2983 |
-0.4455 |
|
-0.4455 |
1.2983 |
0.0000 |
| C3 |
0.0000 |
-1.2983 |
-0.4455 |
|
-0.4455 |
-1.2983 |
0.0000 |
| C4 |
0.0000 |
0.7184 |
-1.6924 |
|
-1.6924 |
0.7184 |
0.0000 |
| C5 |
0.0000 |
-0.7184 |
-1.6924 |
|
-1.6924 |
-0.7184 |
0.0000 |
| H6 |
0.0000 |
2.3595 |
-0.1970 |
|
-0.1970 |
2.3595 |
0.0000 |
| H7 |
0.0000 |
-2.3595 |
-0.1970 |
|
-0.1970 |
-2.3595 |
0.0000 |
| H8 |
0.0000 |
1.3107 |
-2.6118 |
|
-2.6118 |
1.3107 |
0.0000 |
| H9 |
0.0000 |
-1.3107 |
-2.6118 |
|
-2.6118 |
-1.3107 |
0.0000 |
Atom - Atom Distances (Å)
| |
Se1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| Se1 |
| 1.8841 |
1.8841 |
2.7092 |
2.7092 |
2.6105 |
2.6105 |
3.7670 |
3.7670 |
| C2 |
1.8841 |
| 2.5965 |
1.3751 |
2.3710 |
1.0899 |
3.6662 |
2.1663 |
3.3911 |
| C3 |
1.8841 |
2.5965 |
| 2.3710 |
1.3751 |
3.6662 |
1.0899 |
3.3911 |
2.1663 |
| C4 |
2.7092 |
1.3751 |
2.3710 |
|
1.4368 |
2.2203 |
3.4219 |
1.0937 |
2.2277 |
| C5 |
2.7092 |
2.3710 |
1.3751 |
1.4368 |
| 3.4219 |
2.2203 |
2.2277 |
1.0937 |
| H6 |
2.6105 |
1.0899 |
3.6662 |
2.2203 |
3.4219 |
| 4.7190 |
2.6327 |
4.3934 |
| H7 |
2.6105 |
3.6662 |
1.0899 |
3.4219 |
2.2203 |
4.7190 |
| 4.3934 |
2.6327 |
| H8 |
3.7670 |
2.1663 |
3.3911 |
1.0937 |
2.2277 |
2.6327 |
4.3934 |
| 2.6215 |
| H9 |
3.7670 |
3.3911 |
2.1663 |
2.2277 |
1.0937 |
4.3934 |
2.6327 |
2.6215 |
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Maximum atom distance is 4.7190Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Se1 |
C2 |
C4 |
111.501 |
|
Se1 |
C3 |
C5 |
111.501 |
|
C2 |
Se1 |
C3 |
87.115 |
|
C2 |
C4 |
C5 |
114.941 |
|
C3 |
C5 |
C4 |
114.941 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Se1 |
C2 |
H6 |
120.376 |
|
Se1 |
C3 |
H7 |
120.376 |
|
C2 |
C4 |
H8 |
122.264 |
|
C3 |
C5 |
H9 |
122.264 |
|
C4 |
C2 |
H6 |
128.123 |
|
C4 |
C5 |
H9 |
122.794 |
|
C5 |
C3 |
H7 |
128.123 |
|
C5 |
C4 |
H8 |
122.794 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.