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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
G4
This model chemistry uses a geometry from
B3LYP/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
0.0000 |
0.0000 |
0.9011 |
|
0.9011 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2833 |
-0.4269 |
|
-0.4269 |
1.2833 |
0.0000 |
| C3 |
0.0000 |
-1.2833 |
-0.4269 |
|
-0.4269 |
-1.2833 |
0.0000 |
| C4 |
0.0000 |
0.7146 |
-1.6652 |
|
-1.6652 |
0.7146 |
0.0000 |
| C5 |
0.0000 |
-0.7146 |
-1.6652 |
|
-1.6652 |
-0.7146 |
0.0000 |
| H6 |
0.0000 |
2.3357 |
-0.1885 |
|
-0.1885 |
2.3357 |
0.0000 |
| H7 |
0.0000 |
-2.3357 |
-0.1885 |
|
-0.1885 |
-2.3357 |
0.0000 |
| H8 |
0.0000 |
1.2986 |
-2.5783 |
|
-2.5783 |
1.2986 |
0.0000 |
| H9 |
0.0000 |
-1.2986 |
-2.5783 |
|
-2.5783 |
-1.2986 |
0.0000 |
Atom - Atom Distances (Å)
| |
Se1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| Se1 |
| 1.8467 |
1.8467 |
2.6640 |
2.6640 |
2.5773 |
2.5773 |
3.7138 |
3.7138 |
| C2 |
1.8467 |
| 2.5665 |
1.3627 |
2.3505 |
1.0791 |
3.6268 |
2.1515 |
3.3607 |
| C3 |
1.8467 |
2.5665 |
| 2.3505 |
1.3627 |
3.6268 |
1.0791 |
3.3607 |
2.1515 |
| C4 |
2.6640 |
1.3627 |
2.3505 |
|
1.4292 |
2.1929 |
3.3890 |
1.0838 |
2.2105 |
| C5 |
2.6640 |
2.3505 |
1.3627 |
1.4292 |
| 3.3890 |
2.1929 |
2.2105 |
1.0838 |
| H6 |
2.5773 |
1.0791 |
3.6268 |
2.1929 |
3.3890 |
| 4.6714 |
2.6052 |
4.3496 |
| H7 |
2.5773 |
3.6268 |
1.0791 |
3.3890 |
2.1929 |
4.6714 |
| 4.3496 |
2.6052 |
| H8 |
3.7138 |
2.1515 |
3.3607 |
1.0838 |
2.2105 |
2.6052 |
4.3496 |
| 2.5971 |
| H9 |
3.7138 |
3.3607 |
2.1515 |
2.2105 |
1.0838 |
4.3496 |
2.6052 |
2.5971 |
|
Maximum atom distance is 4.6714Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Se1 |
C2 |
C4 |
111.418 |
|
Se1 |
C3 |
C5 |
111.418 |
|
C2 |
Se1 |
C3 |
87.206 |
|
C2 |
C4 |
C5 |
114.978 |
|
C3 |
C5 |
C4 |
114.978 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Se1 |
C2 |
H6 |
120.510 |
|
Se1 |
C3 |
H7 |
120.510 |
|
C2 |
C4 |
H8 |
122.509 |
|
C3 |
C5 |
H9 |
122.509 |
|
C4 |
C2 |
H6 |
128.071 |
|
C4 |
C5 |
H9 |
122.513 |
|
C5 |
C3 |
H7 |
128.071 |
|
C5 |
C4 |
H8 |
122.513 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.