|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C4H4Se (selenophene)
1A1 C2V
1910171554
InChI=1S/C4H4Se/c1-2-4-5-3-1/h1-4H INChIKey=MABNMNVCOAICNO-UHFFFAOYSA-N
HF/daug-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 |
0.9058 |
|
0.9058 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2818 |
-0.4438 |
|
-0.4438 |
1.2818 |
0.0000 |
| C3 |
0.0000 |
-1.2818 |
-0.4438 |
|
-0.4438 |
-1.2818 |
0.0000 |
| C4 |
0.0000 |
0.7201 |
-1.6586 |
|
-1.6586 |
0.7201 |
0.0000 |
| C5 |
0.0000 |
-0.7201 |
-1.6586 |
|
-1.6586 |
-0.7201 |
0.0000 |
| H6 |
0.0000 |
2.3270 |
-0.2201 |
|
-0.2201 |
2.3270 |
0.0000 |
| H7 |
0.0000 |
-2.3270 |
-0.2201 |
|
-0.2201 |
-2.3270 |
0.0000 |
| H8 |
0.0000 |
1.2953 |
-2.5641 |
|
-2.5641 |
1.2953 |
0.0000 |
| H9 |
0.0000 |
-1.2953 |
-2.5641 |
|
-2.5641 |
-1.2953 |
0.0000 |
Atom - Atom Distances (Å)
| |
Se1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| Se1 |
| 1.8613 |
1.8613 |
2.6636 |
2.6636 |
2.5850 |
2.5850 |
3.7037 |
3.7037 |
| C2 |
1.8613 |
| 2.5635 |
1.3384 |
2.3416 |
1.0689 |
3.6157 |
2.1203 |
3.3371 |
| C3 |
1.8613 |
2.5635 |
| 2.3416 |
1.3384 |
3.6157 |
1.0689 |
3.3371 |
2.1203 |
| C4 |
2.6636 |
1.3384 |
2.3416 |
|
1.4402 |
2.1567 |
3.3696 |
1.0727 |
2.2094 |
| C5 |
2.6636 |
2.3416 |
1.3384 |
1.4402 |
| 3.3696 |
2.1567 |
2.2094 |
1.0727 |
| H6 |
2.5850 |
1.0689 |
3.6157 |
2.1567 |
3.3696 |
| 4.6539 |
2.5610 |
4.3145 |
| H7 |
2.5850 |
3.6157 |
1.0689 |
3.3696 |
2.1567 |
4.6539 |
| 4.3145 |
2.5610 |
| H8 |
3.7037 |
2.1203 |
3.3371 |
1.0727 |
2.2094 |
2.5610 |
4.3145 |
| 2.5905 |
| H9 |
3.7037 |
3.3371 |
2.1203 |
2.2094 |
1.0727 |
4.3145 |
2.5610 |
2.5905 |
|
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 |
111.663 |
|
Se1 |
C3 |
C5 |
111.663 |
|
C2 |
Se1 |
C3 |
87.046 |
|
C2 |
C4 |
C5 |
114.814 |
|
C3 |
C5 |
C4 |
114.814 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Se1 |
C2 |
H6 |
121.442 |
|
Se1 |
C3 |
H7 |
121.442 |
|
C2 |
C4 |
H8 |
122.760 |
|
C3 |
C5 |
H9 |
122.760 |
|
C4 |
C2 |
H6 |
126.895 |
|
C4 |
C5 |
H9 |
122.426 |
|
C5 |
C3 |
H7 |
126.895 |
|
C5 |
C4 |
H8 |
122.426 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.