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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
MP2=FULL/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 |
0.9066 |
|
0.9066 |
0.0000 |
0.0000 |
C2 |
0.0000 |
1.2844 |
-0.4280 |
|
-0.4280 |
1.2844 |
0.0000 |
C3 |
0.0000 |
-1.2844 |
-0.4280 |
|
-0.4280 |
-1.2844 |
0.0000 |
C4 |
0.0000 |
0.7113 |
-1.6790 |
|
-1.6790 |
0.7113 |
0.0000 |
C5 |
0.0000 |
-0.7113 |
-1.6790 |
|
-1.6790 |
-0.7113 |
0.0000 |
H6 |
0.0000 |
2.3381 |
-0.1840 |
|
-0.1840 |
2.3381 |
0.0000 |
H7 |
0.0000 |
-2.3381 |
-0.1840 |
|
-0.1840 |
-2.3381 |
0.0000 |
H8 |
0.0000 |
1.3055 |
-2.5866 |
|
-2.5866 |
1.3055 |
0.0000 |
H9 |
0.0000 |
-1.3055 |
-2.5866 |
|
-2.5866 |
-1.3055 |
0.0000 |
Atom - Atom Distances (Å)
|
Se1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
Se1 |
| 1.8523 |
1.8523 |
2.6817 |
2.6817 |
2.5799 |
2.5799 |
3.7292 |
3.7292 |
C2 |
1.8523 |
| 2.5688 |
1.3760 |
2.3554 |
1.0816 |
3.6307 |
2.1587 |
3.3715 |
C3 |
1.8523 |
2.5688 |
| 2.3554 |
1.3760 |
3.6307 |
1.0816 |
3.3715 |
2.1587 |
C4 |
2.6817 |
1.3760 |
2.3554 |
|
1.4226 |
2.2094 |
3.3962 |
1.0848 |
2.2117 |
C5 |
2.6817 |
2.3554 |
1.3760 |
1.4226 |
| 3.3962 |
2.2094 |
2.2117 |
1.0848 |
H6 |
2.5799 |
1.0816 |
3.6307 |
2.2094 |
3.3962 |
| 4.6761 |
2.6151 |
4.3644 |
H7 |
2.5799 |
3.6307 |
1.0816 |
3.3962 |
2.2094 |
4.6761 |
| 4.3644 |
2.6151 |
H8 |
3.7292 |
2.1587 |
3.3715 |
1.0848 |
2.2117 |
2.6151 |
4.3644 |
| 2.6110 |
H9 |
3.7292 |
3.3715 |
2.1587 |
2.2117 |
1.0848 |
4.3644 |
2.6151 |
2.6110 |
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Maximum atom distance is 4.6761Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Se1 |
C2 |
C4 |
111.486 |
|
Se1 |
C3 |
C5 |
111.486 |
C2 |
Se1 |
C3 |
87.801 |
|
C2 |
C4 |
C5 |
114.613 |
C3 |
C5 |
C4 |
114.613 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Se1 |
C2 |
H6 |
120.859 |
|
Se1 |
C3 |
H7 |
120.859 |
C2 |
C4 |
H8 |
122.176 |
|
C3 |
C5 |
H9 |
122.176 |
C4 |
C2 |
H6 |
127.655 |
|
C4 |
C5 |
H9 |
123.211 |
C5 |
C3 |
H7 |
127.655 |
|
C5 |
C4 |
H8 |
123.211 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.