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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
CID/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 |
0.9302 |
|
0.9302 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2962 |
-0.4666 |
|
-0.4666 |
1.2962 |
0.0000 |
| C3 |
0.0000 |
-1.2962 |
-0.4666 |
|
-0.4666 |
-1.2962 |
0.0000 |
| C4 |
0.0000 |
0.7267 |
-1.6924 |
|
-1.6924 |
0.7267 |
0.0000 |
| C5 |
0.0000 |
-0.7267 |
-1.6924 |
|
-1.6924 |
-0.7267 |
0.0000 |
| H6 |
0.0000 |
2.3507 |
-0.2553 |
|
-0.2553 |
2.3507 |
0.0000 |
| H7 |
0.0000 |
-2.3507 |
-0.2553 |
|
-0.2553 |
-2.3507 |
0.0000 |
| H8 |
0.0000 |
1.3048 |
-2.6048 |
|
-2.6048 |
1.3048 |
0.0000 |
| H9 |
0.0000 |
-1.3048 |
-2.6048 |
|
-2.6048 |
-1.3048 |
0.0000 |
Atom - Atom Distances (Å)
| |
Se1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| Se1 |
| 1.9056 |
1.9056 |
2.7215 |
2.7215 |
2.6327 |
2.6327 |
3.7682 |
3.7682 |
| C2 |
1.9056 |
| 2.5924 |
1.3516 |
2.3653 |
1.0755 |
3.6530 |
2.1382 |
3.3670 |
| C3 |
1.9056 |
2.5924 |
| 2.3653 |
1.3516 |
3.6530 |
1.0755 |
3.3670 |
2.1382 |
| C4 |
2.7215 |
1.3516 |
2.3653 |
|
1.4534 |
2.1685 |
3.3964 |
1.0801 |
2.2270 |
| C5 |
2.7215 |
2.3653 |
1.3516 |
1.4534 |
| 3.3964 |
2.1685 |
2.2270 |
1.0801 |
| H6 |
2.6327 |
1.0755 |
3.6530 |
2.1685 |
3.3964 |
| 4.7014 |
2.5718 |
4.3454 |
| H7 |
2.6327 |
3.6530 |
1.0755 |
3.3964 |
2.1685 |
4.7014 |
| 4.3454 |
2.5718 |
| H8 |
3.7682 |
2.1382 |
3.3670 |
1.0801 |
2.2270 |
2.5718 |
4.3454 |
| 2.6095 |
| H9 |
3.7682 |
3.3670 |
2.1382 |
2.2270 |
1.0801 |
4.3454 |
2.5718 |
2.6095 |
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Maximum atom distance is 4.7014Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Se1 |
C2 |
C4 |
112.222 |
|
Se1 |
C3 |
C5 |
112.222 |
|
C2 |
Se1 |
C3 |
85.718 |
|
C2 |
C4 |
C5 |
114.918 |
|
C3 |
C5 |
C4 |
114.918 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Se1 |
C2 |
H6 |
121.528 |
|
Se1 |
C3 |
H7 |
121.528 |
|
C2 |
C4 |
H8 |
122.727 |
|
C3 |
C5 |
H9 |
122.727 |
|
C4 |
C2 |
H6 |
126.250 |
|
C4 |
C5 |
H9 |
122.355 |
|
C5 |
C3 |
H7 |
126.250 |
|
C5 |
C4 |
H8 |
122.355 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.