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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
HF/aug-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 |
0.9059 |
|
0.9059 |
0.0000 |
0.0000 |
C2 |
0.0000 |
1.2818 |
-0.4439 |
|
-0.4439 |
1.2818 |
0.0000 |
C3 |
0.0000 |
-1.2818 |
-0.4439 |
|
-0.4439 |
-1.2818 |
0.0000 |
C4 |
0.0000 |
0.7201 |
-1.6587 |
|
-1.6587 |
0.7201 |
0.0000 |
C5 |
0.0000 |
-0.7201 |
-1.6587 |
|
-1.6587 |
-0.7201 |
0.0000 |
H6 |
0.0000 |
2.3270 |
-0.2202 |
|
-0.2202 |
2.3270 |
0.0000 |
H7 |
0.0000 |
-2.3270 |
-0.2202 |
|
-0.2202 |
-2.3270 |
0.0000 |
H8 |
0.0000 |
1.2952 |
-2.5641 |
|
-2.5641 |
1.2952 |
0.0000 |
H9 |
0.0000 |
-1.2952 |
-2.5641 |
|
-2.5641 |
-1.2952 |
0.0000 |
Atom - Atom Distances (Å)
|
Se1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
Se1 |
| 1.8614 |
1.8614 |
2.6637 |
2.6637 |
2.5851 |
2.5851 |
3.7038 |
3.7038 |
C2 |
1.8614 |
| 2.5636 |
1.3384 |
2.3416 |
1.0689 |
3.6157 |
2.1203 |
3.3371 |
C3 |
1.8614 |
2.5636 |
| 2.3416 |
1.3384 |
3.6157 |
1.0689 |
3.3371 |
2.1203 |
C4 |
2.6637 |
1.3384 |
2.3416 |
|
1.4401 |
2.1567 |
3.3695 |
1.0727 |
2.2093 |
C5 |
2.6637 |
2.3416 |
1.3384 |
1.4401 |
| 3.3695 |
2.1567 |
2.2093 |
1.0727 |
H6 |
2.5851 |
1.0689 |
3.6157 |
2.1567 |
3.3695 |
| 4.6539 |
2.5610 |
4.3144 |
H7 |
2.5851 |
3.6157 |
1.0689 |
3.3695 |
2.1567 |
4.6539 |
| 4.3144 |
2.5610 |
H8 |
3.7038 |
2.1203 |
3.3371 |
1.0727 |
2.2093 |
2.5610 |
4.3144 |
| 2.5903 |
H9 |
3.7038 |
3.3371 |
2.1203 |
2.2093 |
1.0727 |
4.3144 |
2.5610 |
2.5903 |
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Maximum atom distance is 4.6539Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Se1 |
C2 |
C4 |
111.664 |
|
Se1 |
C3 |
C5 |
111.664 |
C2 |
Se1 |
C3 |
87.042 |
|
C2 |
C4 |
C5 |
114.815 |
C3 |
C5 |
C4 |
114.815 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Se1 |
C2 |
H6 |
121.440 |
|
Se1 |
C3 |
H7 |
121.440 |
C2 |
C4 |
H8 |
122.763 |
|
C3 |
C5 |
H9 |
122.763 |
C4 |
C2 |
H6 |
126.896 |
|
C4 |
C5 |
H9 |
122.422 |
C5 |
C3 |
H7 |
126.896 |
|
C5 |
C4 |
H8 |
122.422 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.