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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
PBEPBE/STO-3G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
0.0000 |
0.0000 |
0.9196 |
|
0.9196 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2908 |
-0.4387 |
|
-0.4387 |
1.2908 |
0.0000 |
| C3 |
0.0000 |
-1.2908 |
-0.4387 |
|
-0.4387 |
-1.2908 |
0.0000 |
| C4 |
0.0000 |
0.7266 |
-1.6960 |
|
-1.6960 |
0.7266 |
0.0000 |
| C5 |
0.0000 |
-0.7266 |
-1.6960 |
|
-1.6960 |
-0.7266 |
0.0000 |
| H6 |
0.0000 |
2.3640 |
-0.2024 |
|
-0.2024 |
2.3640 |
0.0000 |
| H7 |
0.0000 |
-2.3640 |
-0.2024 |
|
-0.2024 |
-2.3640 |
0.0000 |
| H8 |
0.0000 |
1.3234 |
-2.6227 |
|
-2.6227 |
1.3234 |
0.0000 |
| H9 |
0.0000 |
-1.3234 |
-2.6227 |
|
-2.6227 |
-1.3234 |
0.0000 |
Atom - Atom Distances (Å)
| |
Se1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| Se1 |
| 1.8739 |
1.8739 |
2.7147 |
2.7147 |
2.6168 |
2.6168 |
3.7815 |
3.7815 |
| C2 |
1.8739 |
| 2.5816 |
1.3781 |
2.3771 |
1.0989 |
3.6625 |
2.1842 |
3.4064 |
| C3 |
1.8739 |
2.5816 |
| 2.3771 |
1.3781 |
3.6625 |
1.0989 |
3.4064 |
2.1842 |
| C4 |
2.7147 |
1.3781 |
2.3771 |
|
1.4531 |
2.2163 |
3.4326 |
1.1022 |
2.2496 |
| C5 |
2.7147 |
2.3771 |
1.3781 |
1.4531 |
| 3.4326 |
2.2163 |
2.2496 |
1.1022 |
| H6 |
2.6168 |
1.0989 |
3.6625 |
2.2163 |
3.4326 |
| 4.7281 |
2.6345 |
4.4107 |
| H7 |
2.6168 |
3.6625 |
1.0989 |
3.4326 |
2.2163 |
4.7281 |
| 4.4107 |
2.6345 |
| H8 |
3.7815 |
2.1842 |
3.4064 |
1.1022 |
2.2496 |
2.6345 |
4.4107 |
| 2.6467 |
| H9 |
3.7815 |
3.4064 |
2.1842 |
2.2496 |
1.1022 |
4.4107 |
2.6345 |
2.6467 |
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Maximum atom distance is 4.7281Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Se1 |
C2 |
C4 |
112.292 |
|
Se1 |
C3 |
C5 |
112.292 |
|
C2 |
Se1 |
C3 |
87.078 |
|
C2 |
C4 |
C5 |
114.169 |
|
C3 |
C5 |
C4 |
114.169 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Se1 |
C2 |
H6 |
121.120 |
|
Se1 |
C3 |
H7 |
121.120 |
|
C2 |
C4 |
H8 |
123.048 |
|
C3 |
C5 |
H9 |
123.048 |
|
C4 |
C2 |
H6 |
126.588 |
|
C4 |
C5 |
H9 |
122.783 |
|
C5 |
C3 |
H7 |
126.588 |
|
C5 |
C4 |
H8 |
122.783 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.