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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
B2PLYP=FULL/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 |
0.9080 |
|
0.9080 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2840 |
-0.4370 |
|
-0.4370 |
1.2840 |
0.0000 |
| C3 |
0.0000 |
-1.2840 |
-0.4370 |
|
-0.4370 |
-1.2840 |
0.0000 |
| C4 |
0.0000 |
0.7114 |
-1.6722 |
|
-1.6722 |
0.7114 |
0.0000 |
| C5 |
0.0000 |
-0.7114 |
-1.6722 |
|
-1.6722 |
-0.7114 |
0.0000 |
| H6 |
0.0000 |
2.3329 |
-0.2015 |
|
-0.2015 |
2.3329 |
0.0000 |
| H7 |
0.0000 |
-2.3329 |
-0.2015 |
|
-0.2015 |
-2.3329 |
0.0000 |
| H8 |
0.0000 |
1.2960 |
-2.5789 |
|
-2.5789 |
1.2960 |
0.0000 |
| H9 |
0.0000 |
-1.2960 |
-2.5789 |
|
-2.5789 |
-1.2960 |
0.0000 |
Atom - Atom Distances (Å)
| |
Se1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| Se1 |
| 1.8595 |
1.8595 |
2.6765 |
2.6765 |
2.5833 |
2.5833 |
3.7200 |
3.7200 |
| C2 |
1.8595 |
| 2.5679 |
1.3614 |
2.3467 |
1.0751 |
3.6245 |
2.1419 |
3.3532 |
| C3 |
1.8595 |
2.5679 |
| 2.3467 |
1.3614 |
3.6245 |
1.0751 |
3.3532 |
2.1419 |
| C4 |
2.6765 |
1.3614 |
2.3467 |
|
1.4229 |
2.1891 |
3.3810 |
1.0788 |
2.2027 |
| C5 |
2.6765 |
2.3467 |
1.3614 |
1.4229 |
| 3.3810 |
2.1891 |
2.2027 |
1.0788 |
| H6 |
2.5833 |
1.0751 |
3.6245 |
2.1891 |
3.3810 |
| 4.6659 |
2.5937 |
4.3383 |
| H7 |
2.5833 |
3.6245 |
1.0751 |
3.3810 |
2.1891 |
4.6659 |
| 4.3383 |
2.5937 |
| H8 |
3.7200 |
2.1419 |
3.3532 |
1.0788 |
2.2027 |
2.5937 |
4.3383 |
| 2.5920 |
| H9 |
3.7200 |
3.3532 |
2.1419 |
2.2027 |
1.0788 |
4.3383 |
2.5937 |
2.5920 |
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Maximum atom distance is 4.6659Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Se1 |
C2 |
C4 |
111.462 |
|
Se1 |
C3 |
C5 |
111.462 |
|
C2 |
Se1 |
C3 |
87.339 |
|
C2 |
C4 |
C5 |
114.869 |
|
C3 |
C5 |
C4 |
114.869 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Se1 |
C2 |
H6 |
121.014 |
|
Se1 |
C3 |
H7 |
121.014 |
|
C2 |
C4 |
H8 |
122.322 |
|
C3 |
C5 |
H9 |
122.322 |
|
C4 |
C2 |
H6 |
127.524 |
|
C4 |
C5 |
H9 |
122.809 |
|
C5 |
C3 |
H7 |
127.524 |
|
C5 |
C4 |
H8 |
122.809 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.