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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/CEP-121G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
0.0000 |
0.0000 |
0.9266 |
|
0.9266 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.3020 |
-0.4619 |
|
-0.4619 |
1.3020 |
0.0000 |
| C3 |
0.0000 |
-1.3020 |
-0.4619 |
|
-0.4619 |
-1.3020 |
0.0000 |
| C4 |
0.0000 |
0.7303 |
-1.6922 |
|
-1.6922 |
0.7303 |
0.0000 |
| C5 |
0.0000 |
-0.7303 |
-1.6922 |
|
-1.6922 |
-0.7303 |
0.0000 |
| H6 |
0.0000 |
2.3468 |
-0.2278 |
|
-0.2278 |
2.3468 |
0.0000 |
| H7 |
0.0000 |
-2.3468 |
-0.2278 |
|
-0.2278 |
-2.3468 |
0.0000 |
| H8 |
0.0000 |
1.3031 |
-2.6006 |
|
-2.6006 |
1.3031 |
0.0000 |
| H9 |
0.0000 |
-1.3031 |
-2.6006 |
|
-2.6006 |
-1.3031 |
0.0000 |
Atom - Atom Distances (Å)
| |
Se1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| Se1 |
| 1.9035 |
1.9035 |
2.7187 |
2.7187 |
2.6153 |
2.6153 |
3.7603 |
3.7603 |
| C2 |
1.9035 |
| 2.6039 |
1.3566 |
2.3756 |
1.0707 |
3.6562 |
2.1387 |
3.3705 |
| C3 |
1.9035 |
2.6039 |
| 2.3756 |
1.3566 |
3.6562 |
1.0707 |
3.3705 |
2.1387 |
| C4 |
2.7187 |
1.3566 |
2.3756 |
|
1.4605 |
2.1812 |
3.4077 |
1.0740 |
2.2271 |
| C5 |
2.7187 |
2.3756 |
1.3566 |
1.4605 |
| 3.4077 |
2.1812 |
2.2271 |
1.0740 |
| H6 |
2.6153 |
1.0707 |
3.6562 |
2.1812 |
3.4077 |
| 4.6935 |
2.5922 |
4.3534 |
| H7 |
2.6153 |
3.6562 |
1.0707 |
3.4077 |
2.1812 |
4.6935 |
| 4.3534 |
2.5922 |
| H8 |
3.7603 |
2.1387 |
3.3705 |
1.0740 |
2.2271 |
2.5922 |
4.3534 |
| 2.6062 |
| H9 |
3.7603 |
3.3705 |
2.1387 |
2.2271 |
1.0740 |
4.3534 |
2.5922 |
2.6062 |
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Maximum atom distance is 4.6935Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Se1 |
C2 |
C4 |
111.920 |
|
Se1 |
C3 |
C5 |
111.920 |
|
C2 |
Se1 |
C3 |
86.313 |
|
C2 |
C4 |
C5 |
114.924 |
|
C3 |
C5 |
C4 |
114.924 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Se1 |
C2 |
H6 |
120.525 |
|
Se1 |
C3 |
H7 |
120.525 |
|
C2 |
C4 |
H8 |
122.843 |
|
C3 |
C5 |
H9 |
122.843 |
|
C4 |
C2 |
H6 |
127.555 |
|
C4 |
C5 |
H9 |
122.233 |
|
C5 |
C3 |
H7 |
127.555 |
|
C5 |
C4 |
H8 |
122.233 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.