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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
QCISD/cc-pVDZ
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Se1 |
0.0000 |
0.0000 |
0.9176 |
|
0.9176 |
0.0000 |
0.0000 |
C2 |
0.0000 |
1.2922 |
-0.4406 |
|
-0.4406 |
1.2922 |
0.0000 |
C3 |
0.0000 |
-1.2922 |
-0.4406 |
|
-0.4406 |
-1.2922 |
0.0000 |
C4 |
0.0000 |
0.7241 |
-1.6904 |
|
-1.6904 |
0.7241 |
0.0000 |
C5 |
0.0000 |
-0.7241 |
-1.6904 |
|
-1.6904 |
-0.7241 |
0.0000 |
H6 |
0.0000 |
2.3587 |
-0.2040 |
|
-0.2040 |
2.3587 |
0.0000 |
H7 |
0.0000 |
-2.3587 |
-0.2040 |
|
-0.2040 |
-2.3587 |
0.0000 |
H8 |
0.0000 |
1.3188 |
-2.6095 |
|
-2.6095 |
1.3188 |
0.0000 |
H9 |
0.0000 |
-1.3188 |
-2.6095 |
|
-2.6095 |
-1.3188 |
0.0000 |
Atom - Atom Distances (Å)
|
Se1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
Se1 |
| 1.8746 |
1.8746 |
2.7066 |
2.7066 |
2.6118 |
2.6118 |
3.7656 |
3.7656 |
C2 |
1.8746 |
| 2.5844 |
1.3729 |
2.3722 |
1.0924 |
3.6585 |
2.1691 |
3.3943 |
C3 |
1.8746 |
2.5844 |
| 2.3722 |
1.3729 |
3.6585 |
1.0924 |
3.3943 |
2.1691 |
C4 |
2.7066 |
1.3729 |
2.3722 |
|
1.4481 |
2.2093 |
3.4224 |
1.0948 |
2.2401 |
C5 |
2.7066 |
2.3722 |
1.3729 |
1.4481 |
| 3.4224 |
2.2093 |
2.2401 |
1.0948 |
H6 |
2.6118 |
1.0924 |
3.6585 |
2.2093 |
3.4224 |
| 4.7173 |
2.6207 |
4.3943 |
H7 |
2.6118 |
3.6585 |
1.0924 |
3.4224 |
2.2093 |
4.7173 |
| 4.3943 |
2.6207 |
H8 |
3.7656 |
2.1691 |
3.3943 |
1.0948 |
2.2401 |
2.6207 |
4.3943 |
| 2.6375 |
H9 |
3.7656 |
3.3943 |
2.1691 |
2.2401 |
1.0948 |
4.3943 |
2.6207 |
2.6375 |
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Maximum atom distance is 4.7173Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Se1 |
C2 |
C4 |
111.981 |
|
Se1 |
C3 |
C5 |
111.981 |
C2 |
Se1 |
C3 |
87.149 |
|
C2 |
C4 |
C5 |
114.445 |
C3 |
C5 |
C4 |
114.445 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Se1 |
C2 |
H6 |
121.068 |
|
Se1 |
C3 |
H7 |
121.068 |
C2 |
C4 |
H8 |
122.652 |
|
C3 |
C5 |
H9 |
122.652 |
C4 |
C2 |
H6 |
126.951 |
|
C4 |
C5 |
H9 |
122.903 |
C5 |
C3 |
H7 |
126.951 |
|
C5 |
C4 |
H8 |
122.903 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.