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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/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 |
0.9261 |
|
0.9261 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2982 |
-0.4437 |
|
-0.4437 |
1.2982 |
0.0000 |
| C3 |
0.0000 |
-1.2982 |
-0.4437 |
|
-0.4437 |
-1.2982 |
0.0000 |
| C4 |
0.0000 |
0.7317 |
-1.7062 |
|
-1.7062 |
0.7317 |
0.0000 |
| C5 |
0.0000 |
-0.7317 |
-1.7062 |
|
-1.7062 |
-0.7317 |
0.0000 |
| H6 |
0.0000 |
2.3742 |
-0.2090 |
|
-0.2090 |
2.3742 |
0.0000 |
| H7 |
0.0000 |
-2.3742 |
-0.2090 |
|
-0.2090 |
-2.3742 |
0.0000 |
| H8 |
0.0000 |
1.3284 |
-2.6358 |
|
-2.6358 |
1.3284 |
0.0000 |
| H9 |
0.0000 |
-1.3284 |
-2.6358 |
|
-2.6358 |
-1.3284 |
0.0000 |
Atom - Atom Distances (Å)
| |
Se1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| Se1 |
| 1.8873 |
1.8873 |
2.7321 |
2.7321 |
2.6316 |
2.6316 |
3.8016 |
3.8016 |
| C2 |
1.8873 |
| 2.5965 |
1.3837 |
2.3905 |
1.1013 |
3.6799 |
2.1923 |
3.4211 |
| C3 |
1.8873 |
2.5965 |
| 2.3905 |
1.3837 |
3.6799 |
1.1013 |
3.4211 |
2.1923 |
| C4 |
2.7321 |
1.3837 |
2.3905 |
|
1.4635 |
2.2225 |
3.4480 |
1.1046 |
2.2601 |
| C5 |
2.7321 |
2.3905 |
1.3837 |
1.4635 |
| 3.4480 |
2.2225 |
2.2601 |
1.1046 |
| H6 |
2.6316 |
1.1013 |
3.6799 |
2.2225 |
3.4480 |
| 4.7484 |
2.6425 |
4.4270 |
| H7 |
2.6316 |
3.6799 |
1.1013 |
3.4480 |
2.2225 |
4.7484 |
| 4.4270 |
2.6425 |
| H8 |
3.8016 |
2.1923 |
3.4211 |
1.1046 |
2.2601 |
2.6425 |
4.4270 |
| 2.6568 |
| H9 |
3.8016 |
3.4211 |
2.1923 |
2.2601 |
1.1046 |
4.4270 |
2.6425 |
2.6568 |
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Maximum atom distance is 4.7484Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Se1 |
C2 |
C4 |
112.371 |
|
Se1 |
C3 |
C5 |
112.371 |
|
C2 |
Se1 |
C3 |
86.924 |
|
C2 |
C4 |
C5 |
114.167 |
|
C3 |
C5 |
C4 |
114.167 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Se1 |
C2 |
H6 |
121.155 |
|
Se1 |
C3 |
H7 |
121.155 |
|
C2 |
C4 |
H8 |
123.139 |
|
C3 |
C5 |
H9 |
123.139 |
|
C4 |
C2 |
H6 |
126.474 |
|
C4 |
C5 |
H9 |
122.695 |
|
C5 |
C3 |
H7 |
126.474 |
|
C5 |
C4 |
H8 |
122.695 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.