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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
wB97X-D/cc-pVTZ
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Se1 |
0.0000 |
0.0000 |
0.9056 |
|
0.9056 |
0.0000 |
0.0000 |
C2 |
0.0000 |
1.2807 |
-0.4368 |
|
-0.4368 |
1.2807 |
0.0000 |
C3 |
0.0000 |
-1.2807 |
-0.4368 |
|
-0.4368 |
-1.2807 |
0.0000 |
C4 |
0.0000 |
0.7133 |
-1.6657 |
|
-1.6657 |
0.7133 |
0.0000 |
C5 |
0.0000 |
-0.7133 |
-1.6657 |
|
-1.6657 |
-0.7133 |
0.0000 |
H6 |
0.0000 |
2.3327 |
-0.2051 |
|
-0.2051 |
2.3327 |
0.0000 |
H7 |
0.0000 |
-2.3327 |
-0.2051 |
|
-0.2051 |
-2.3327 |
0.0000 |
H8 |
0.0000 |
1.2973 |
-2.5749 |
|
-2.5749 |
1.2973 |
0.0000 |
H9 |
0.0000 |
-1.2973 |
-2.5749 |
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-2.5749 |
-1.2973 |
0.0000 |
Atom - Atom Distances (Å)
|
Se1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
Se1 |
| 1.8553 |
1.8553 |
2.6684 |
2.6684 |
2.5836 |
2.5836 |
3.7145 |
3.7145 |
C2 |
1.8553 |
| 2.5615 |
1.3536 |
2.3423 |
1.0771 |
3.6208 |
2.1382 |
3.3494 |
C3 |
1.8553 |
2.5615 |
| 2.3423 |
1.3536 |
3.6208 |
1.0771 |
3.3494 |
2.1382 |
C4 |
2.6684 |
1.3536 |
2.3423 |
|
1.4266 |
2.1808 |
3.3781 |
1.0807 |
2.2067 |
C5 |
2.6684 |
2.3423 |
1.3536 |
1.4266 |
| 3.3781 |
2.1808 |
2.2067 |
1.0807 |
H6 |
2.5836 |
1.0771 |
3.6208 |
2.1808 |
3.3781 |
| 4.6653 |
2.5861 |
4.3351 |
H7 |
2.5836 |
3.6208 |
1.0771 |
3.3781 |
2.1808 |
4.6653 |
| 4.3351 |
2.5861 |
H8 |
3.7145 |
2.1382 |
3.3494 |
1.0807 |
2.2067 |
2.5861 |
4.3351 |
| 2.5947 |
H9 |
3.7145 |
3.3494 |
2.1382 |
2.2067 |
1.0807 |
4.3351 |
2.5861 |
2.5947 |
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Maximum atom distance is 4.6653Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Se1 |
C2 |
C4 |
111.561 |
|
Se1 |
C3 |
C5 |
111.561 |
C2 |
Se1 |
C3 |
87.309 |
|
C2 |
C4 |
C5 |
114.784 |
C3 |
C5 |
C4 |
114.784 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Se1 |
C2 |
H6 |
121.237 |
|
Se1 |
C3 |
H7 |
121.237 |
C2 |
C4 |
H8 |
122.501 |
|
C3 |
C5 |
H9 |
122.501 |
C4 |
C2 |
H6 |
127.202 |
|
C4 |
C5 |
H9 |
122.715 |
C5 |
C3 |
H7 |
127.202 |
|
C5 |
C4 |
H8 |
122.715 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.