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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/3-21G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
0.0000 |
0.0000 |
0.9236 |
|
0.9236 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2905 |
-0.4664 |
|
-0.4664 |
1.2905 |
0.0000 |
| C3 |
0.0000 |
-1.2905 |
-0.4664 |
|
-0.4664 |
-1.2905 |
0.0000 |
| C4 |
0.0000 |
0.7242 |
-1.6764 |
|
-1.6764 |
0.7242 |
0.0000 |
| C5 |
0.0000 |
-0.7242 |
-1.6764 |
|
-1.6764 |
-0.7242 |
0.0000 |
| H6 |
0.0000 |
2.3367 |
-0.2614 |
|
-0.2614 |
2.3367 |
0.0000 |
| H7 |
0.0000 |
-2.3367 |
-0.2614 |
|
-0.2614 |
-2.3367 |
0.0000 |
| H8 |
0.0000 |
1.2926 |
-2.5830 |
|
-2.5830 |
1.2926 |
0.0000 |
| H9 |
0.0000 |
-1.2926 |
-2.5830 |
|
-2.5830 |
-1.2926 |
0.0000 |
Atom - Atom Distances (Å)
| |
Se1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| Se1 |
| 1.8968 |
1.8968 |
2.6989 |
2.6989 |
2.6200 |
2.6200 |
3.7372 |
3.7372 |
| C2 |
1.8968 |
| 2.5810 |
1.3359 |
2.3501 |
1.0661 |
3.6330 |
2.1165 |
3.3395 |
| C3 |
1.8968 |
2.5810 |
| 2.3501 |
1.3359 |
3.6330 |
1.0661 |
3.3395 |
2.1165 |
| C4 |
2.6989 |
1.3359 |
2.3501 |
|
1.4483 |
2.1453 |
3.3721 |
1.0701 |
2.2112 |
| C5 |
2.6989 |
2.3501 |
1.3359 |
1.4483 |
| 3.3721 |
2.1453 |
2.2112 |
1.0701 |
| H6 |
2.6200 |
1.0661 |
3.6330 |
2.1453 |
3.3721 |
| 4.6734 |
2.5456 |
4.3083 |
| H7 |
2.6200 |
3.6330 |
1.0661 |
3.3721 |
2.1453 |
4.6734 |
| 4.3083 |
2.5456 |
| H8 |
3.7372 |
2.1165 |
3.3395 |
1.0701 |
2.2112 |
2.5456 |
4.3083 |
| 2.5852 |
| H9 |
3.7372 |
3.3395 |
2.1165 |
2.2112 |
1.0701 |
4.3083 |
2.5456 |
2.5852 |
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Maximum atom distance is 4.6734Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Se1 |
C2 |
C4 |
112.042 |
|
Se1 |
C3 |
C5 |
112.042 |
|
C2 |
Se1 |
C3 |
85.747 |
|
C2 |
C4 |
C5 |
115.084 |
|
C3 |
C5 |
C4 |
115.084 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Se1 |
C2 |
H6 |
121.784 |
|
Se1 |
C3 |
H7 |
121.784 |
|
C2 |
C4 |
H8 |
122.828 |
|
C3 |
C5 |
H9 |
122.828 |
|
C4 |
C2 |
H6 |
126.174 |
|
C4 |
C5 |
H9 |
122.088 |
|
C5 |
C3 |
H7 |
126.174 |
|
C5 |
C4 |
H8 |
122.088 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.