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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
SVWN/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 |
0.8999 |
|
0.8999 |
0.0000 |
0.0000 |
C2 |
0.0000 |
1.2767 |
-0.4286 |
|
-0.4286 |
1.2767 |
0.0000 |
C3 |
0.0000 |
-1.2767 |
-0.4286 |
|
-0.4286 |
-1.2767 |
0.0000 |
C4 |
0.0000 |
0.7063 |
-1.6614 |
|
-1.6614 |
0.7063 |
0.0000 |
C5 |
0.0000 |
-0.7063 |
-1.6614 |
|
-1.6614 |
-0.7063 |
0.0000 |
H6 |
0.0000 |
2.3348 |
-0.1806 |
|
-0.1806 |
2.3348 |
0.0000 |
H7 |
0.0000 |
-2.3348 |
-0.1806 |
|
-0.1806 |
-2.3348 |
0.0000 |
H8 |
0.0000 |
1.2992 |
-2.5772 |
|
-2.5772 |
1.2992 |
0.0000 |
H9 |
0.0000 |
-1.2992 |
-2.5772 |
|
-2.5772 |
-1.2992 |
0.0000 |
Atom - Atom Distances (Å)
|
Se1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
Se1 |
| 1.8425 |
1.8425 |
2.6569 |
2.6569 |
2.5727 |
2.5727 |
3.7119 |
3.7119 |
C2 |
1.8425 |
| 2.5534 |
1.3584 |
2.3350 |
1.0868 |
3.6200 |
2.1487 |
3.3543 |
C3 |
1.8425 |
2.5534 |
| 2.3350 |
1.3584 |
3.6200 |
1.0868 |
3.3543 |
2.1487 |
C4 |
2.6569 |
1.3584 |
2.3350 |
|
1.4127 |
2.2011 |
3.3825 |
1.0909 |
2.2047 |
C5 |
2.6569 |
2.3350 |
1.3584 |
1.4127 |
| 3.3825 |
2.2011 |
2.2047 |
1.0909 |
H6 |
2.5727 |
1.0868 |
3.6200 |
2.2011 |
3.3825 |
| 4.6696 |
2.6108 |
4.3531 |
H7 |
2.5727 |
3.6200 |
1.0868 |
3.3825 |
2.2011 |
4.6696 |
| 4.3531 |
2.6108 |
H8 |
3.7119 |
2.1487 |
3.3543 |
1.0909 |
2.2047 |
2.6108 |
4.3531 |
| 2.5984 |
H9 |
3.7119 |
3.3543 |
2.1487 |
2.2047 |
1.0909 |
4.3531 |
2.6108 |
2.5984 |
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Maximum atom distance is 4.6696Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Se1 |
C2 |
C4 |
111.313 |
|
Se1 |
C3 |
C5 |
111.313 |
C2 |
Se1 |
C3 |
87.721 |
|
C2 |
C4 |
C5 |
114.827 |
C3 |
C5 |
C4 |
114.827 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Se1 |
C2 |
H6 |
120.669 |
|
Se1 |
C3 |
H7 |
120.669 |
C2 |
C4 |
H8 |
122.255 |
|
C3 |
C5 |
H9 |
122.255 |
C4 |
C2 |
H6 |
128.018 |
|
C4 |
C5 |
H9 |
122.918 |
C5 |
C3 |
H7 |
128.018 |
|
C5 |
C4 |
H8 |
122.918 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.