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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
MP3=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 |
0.9126 |
|
0.9126 |
0.0000 |
0.0000 |
C2 |
0.0000 |
1.2872 |
-0.4408 |
|
-0.4408 |
1.2872 |
0.0000 |
C3 |
0.0000 |
-1.2872 |
-0.4408 |
|
-0.4408 |
-1.2872 |
0.0000 |
C4 |
0.0000 |
0.7201 |
-1.6792 |
|
-1.6792 |
0.7201 |
0.0000 |
C5 |
0.0000 |
-0.7201 |
-1.6792 |
|
-1.6792 |
-0.7201 |
0.0000 |
H6 |
0.0000 |
2.3416 |
-0.2035 |
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-0.2035 |
2.3416 |
0.0000 |
H7 |
0.0000 |
-2.3416 |
-0.2035 |
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-0.2035 |
-2.3416 |
0.0000 |
H8 |
0.0000 |
1.3074 |
-2.5907 |
|
-2.5907 |
1.3074 |
0.0000 |
H9 |
0.0000 |
-1.3074 |
-2.5907 |
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-2.5907 |
-1.3074 |
0.0000 |
Atom - Atom Distances (Å)
|
Se1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
Se1 |
| 1.8678 |
1.8678 |
2.6900 |
2.6900 |
2.5940 |
2.5940 |
3.7393 |
3.7393 |
C2 |
1.8678 |
| 2.5744 |
1.3621 |
2.3586 |
1.0807 |
3.6365 |
2.1500 |
3.3696 |
C3 |
1.8678 |
2.5744 |
| 2.3586 |
1.3621 |
3.6365 |
1.0807 |
3.3696 |
2.1500 |
C4 |
2.6900 |
1.3621 |
2.3586 |
|
1.4401 |
2.1925 |
3.3987 |
1.0843 |
2.2229 |
C5 |
2.6900 |
2.3586 |
1.3621 |
1.4401 |
| 3.3987 |
2.1925 |
2.2229 |
1.0843 |
H6 |
2.5940 |
1.0807 |
3.6365 |
2.1925 |
3.3987 |
| 4.6832 |
2.6016 |
4.3605 |
H7 |
2.5940 |
3.6365 |
1.0807 |
3.3987 |
2.1925 |
4.6832 |
| 4.3605 |
2.6016 |
H8 |
3.7393 |
2.1500 |
3.3696 |
1.0843 |
2.2229 |
2.6016 |
4.3605 |
| 2.6148 |
H9 |
3.7393 |
3.3696 |
2.1500 |
2.2229 |
1.0843 |
4.3605 |
2.6016 |
2.6148 |
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Maximum atom distance is 4.6832Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Se1 |
C2 |
C4 |
111.830 |
|
Se1 |
C3 |
C5 |
111.830 |
C2 |
Se1 |
C3 |
87.130 |
|
C2 |
C4 |
C5 |
114.605 |
C3 |
C5 |
C4 |
114.605 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Se1 |
C2 |
H6 |
120.882 |
|
Se1 |
C3 |
H7 |
120.882 |
C2 |
C4 |
H8 |
122.596 |
|
C3 |
C5 |
H9 |
122.596 |
C4 |
C2 |
H6 |
127.289 |
|
C4 |
C5 |
H9 |
122.799 |
C5 |
C3 |
H7 |
127.289 |
|
C5 |
C4 |
H8 |
122.799 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.