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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/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
0.0000 |
0.0000 |
0.9080 |
|
0.9080 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2836 |
-0.4458 |
|
-0.4458 |
1.2836 |
0.0000 |
| C3 |
0.0000 |
-1.2836 |
-0.4458 |
|
-0.4458 |
-1.2836 |
0.0000 |
| C4 |
0.0000 |
0.7216 |
-1.6624 |
|
-1.6624 |
0.7216 |
0.0000 |
| C5 |
0.0000 |
-0.7216 |
-1.6624 |
|
-1.6624 |
-0.7216 |
0.0000 |
| H6 |
0.0000 |
2.3301 |
-0.2180 |
|
-0.2180 |
2.3301 |
0.0000 |
| H7 |
0.0000 |
-2.3301 |
-0.2180 |
|
-0.2180 |
-2.3301 |
0.0000 |
| H8 |
0.0000 |
1.2980 |
-2.5695 |
|
-2.5695 |
1.2980 |
0.0000 |
| H9 |
0.0000 |
-1.2980 |
-2.5695 |
|
-2.5695 |
-1.2980 |
0.0000 |
Atom - Atom Distances (Å)
| |
Se1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| Se1 |
| 1.8656 |
1.8656 |
2.6698 |
2.6698 |
2.5879 |
2.5879 |
3.7119 |
3.7119 |
| C2 |
1.8656 |
| 2.5671 |
1.3401 |
2.3454 |
1.0710 |
3.6208 |
2.1238 |
3.3428 |
| C3 |
1.8656 |
2.5671 |
| 2.3454 |
1.3401 |
3.6208 |
1.0710 |
3.3428 |
2.1238 |
| C4 |
2.6698 |
1.3401 |
2.3454 |
|
1.4432 |
2.1618 |
3.3763 |
1.0747 |
2.2139 |
| C5 |
2.6698 |
2.3454 |
1.3401 |
1.4432 |
| 3.3763 |
2.1618 |
2.2139 |
1.0747 |
| H6 |
2.5879 |
1.0710 |
3.6208 |
2.1618 |
3.3763 |
| 4.6602 |
2.5680 |
4.3235 |
| H7 |
2.5879 |
3.6208 |
1.0710 |
3.3763 |
2.1618 |
4.6602 |
| 4.3235 |
2.5680 |
| H8 |
3.7119 |
2.1238 |
3.3428 |
1.0747 |
2.2139 |
2.5680 |
4.3235 |
| 2.5959 |
| H9 |
3.7119 |
3.3428 |
2.1238 |
2.2139 |
1.0747 |
4.3235 |
2.5680 |
2.5959 |
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Maximum atom distance is 4.6602Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Se1 |
C2 |
C4 |
111.733 |
|
Se1 |
C3 |
C5 |
111.733 |
|
C2 |
Se1 |
C3 |
86.948 |
|
C2 |
C4 |
C5 |
114.793 |
|
C3 |
C5 |
C4 |
114.793 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Se1 |
C2 |
H6 |
121.196 |
|
Se1 |
C3 |
H7 |
121.196 |
|
C2 |
C4 |
H8 |
122.775 |
|
C3 |
C5 |
H9 |
122.775 |
|
C4 |
C2 |
H6 |
127.070 |
|
C4 |
C5 |
H9 |
122.432 |
|
C5 |
C3 |
H7 |
127.070 |
|
C5 |
C4 |
H8 |
122.432 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.