|
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 C5H8 (Cyclobutane, methylene-)
1A' CS
1910171554
InChI=1S/C5H8/c1-5-3-2-4-5/h1-4H2 INChIKey=QIRVGKYPAOQVNP-UHFFFAOYSA-N
HF/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2263 |
-0.3899 |
1.0885 |
|
-0.4390 |
1.0885 |
0.1026 |
| C2 |
0.2263 |
-0.3899 |
-1.0885 |
|
-0.4390 |
-1.0885 |
0.1026 |
| C3 |
-0.1058 |
0.6127 |
0.0000 |
|
0.6169 |
0.0000 |
0.0777 |
| C4 |
0.2263 |
-1.4938 |
0.0000 |
|
-1.4947 |
0.0000 |
-0.2197 |
| C5 |
-0.6036 |
1.8250 |
0.0000 |
|
1.9217 |
0.0000 |
-0.0444 |
| H6 |
-0.4876 |
-0.4886 |
1.8948 |
|
-0.3249 |
1.8948 |
-0.6091 |
| H7 |
-0.4876 |
-0.4886 |
-1.8948 |
|
-0.3249 |
-1.8948 |
-0.6091 |
| H8 |
1.2090 |
-0.2245 |
1.5143 |
|
-0.5678 |
1.5143 |
1.0907 |
| H9 |
1.2090 |
-0.2245 |
-1.5143 |
|
-0.5678 |
-1.5143 |
1.0907 |
| H10 |
-0.8188 |
2.3425 |
0.9169 |
|
2.4795 |
0.9169 |
-0.0991 |
| H11 |
-0.8188 |
2.3425 |
-0.9169 |
|
2.4795 |
-0.9169 |
-0.0991 |
| H12 |
1.0661 |
-2.1738 |
0.0000 |
|
-2.3903 |
0.0000 |
0.3849 |
| H13 |
-0.6886 |
-2.0700 |
0.0000 |
|
-1.7787 |
0.0000 |
-1.2631 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
| 2.1770 |
1.5167 |
1.5503 |
2.6037 |
1.0815 |
3.0691 |
1.0836 |
2.7870 |
2.9305 |
3.5468 |
2.2521 |
2.2011 |
| C2 |
2.1770 |
|
1.5167 |
1.5503 |
2.6037 |
3.0691 |
1.0815 |
2.7870 |
1.0836 |
3.5468 |
2.9305 |
2.2521 |
2.2011 |
| C3 |
1.5167 |
1.5167 |
| 2.1325 |
1.3105 |
2.2246 |
2.2246 |
2.1732 |
2.1732 |
2.0836 |
2.0836 |
3.0228 |
2.7453 |
| C4 |
1.5503 |
1.5503 |
2.1325 |
| 3.4210 |
2.2606 |
2.2606 |
2.2067 |
2.2067 |
4.0805 |
4.0805 |
1.0805 |
1.0813 |
| C5 |
2.6037 |
2.6037 |
1.3105 |
3.4210 |
| 2.9928 |
2.9928 |
3.1272 |
3.1272 |
1.0746 |
1.0746 |
4.3334 |
3.8960 |
| H6 |
1.0815 |
3.0691 |
2.2246 |
2.2606 |
2.9928 |
| 3.7896 |
1.7587 |
3.8171 |
3.0135 |
4.0038 |
2.9739 |
2.4762 |
| H7 |
3.0691 |
1.0815 |
2.2246 |
2.2606 |
2.9928 |
3.7896 |
| 3.8171 |
1.7587 |
4.0038 |
3.0135 |
2.9739 |
2.4762 |
| H8 |
1.0836 |
2.7870 |
2.1732 |
2.2067 |
3.1272 |
1.7587 |
3.8171 |
| 3.0286 |
3.3255 |
4.0759 |
2.4724 |
3.0496 |
| H9 |
2.7870 |
1.0836 |
2.1732 |
2.2067 |
3.1272 |
3.8171 |
1.7587 |
3.0286 |
| 4.0759 |
3.3255 |
2.4724 |
3.0496 |
| H10 |
2.9305 |
3.5468 |
2.0836 |
4.0805 |
1.0746 |
3.0135 |
4.0038 |
3.3255 |
4.0759 |
| 1.8338 |
4.9790 |
4.5087 |
| H11 |
3.5468 |
2.9305 |
2.0836 |
4.0805 |
1.0746 |
4.0038 |
3.0135 |
4.0759 |
3.3255 |
1.8338 |
| 4.9790 |
4.5087 |
| H12 |
2.2521 |
2.2521 |
3.0228 |
1.0805 |
4.3334 |
2.9739 |
2.9739 |
2.4724 |
2.4724 |
4.9790 |
4.9790 |
| 1.7578 |
| H13 |
2.2011 |
2.2011 |
2.7453 |
1.0813 |
3.8960 |
2.4762 |
2.4762 |
3.0496 |
3.0496 |
4.5087 |
4.5087 |
1.7578 |
|
Maximum atom distance is 4.9790Å
between atoms H10 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C2 |
91.727 |
|
C1 |
C3 |
C5 |
134.002 |
|
C1 |
C4 |
C2 |
89.196 |
|
C2 |
C3 |
C5 |
134.002 |
|
C3 |
C1 |
C4 |
88.097 |
|
C3 |
C2 |
C4 |
88.097 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H12 |
116.622 |
|
C1 |
C4 |
H13 |
112.301 |
|
C2 |
C4 |
H12 |
116.622 |
|
C2 |
C4 |
H13 |
112.301 |
|
C3 |
C1 |
H6 |
116.797 |
|
C3 |
C1 |
H8 |
112.316 |
|
C3 |
C2 |
H7 |
116.797 |
|
C3 |
C2 |
H9 |
112.316 |
|
C3 |
C5 |
H10 |
121.435 |
|
C3 |
C5 |
H11 |
121.435 |
|
C4 |
C1 |
H6 |
117.291 |
|
C4 |
C1 |
H8 |
112.615 |
|
C4 |
C2 |
H7 |
117.291 |
|
C4 |
C2 |
H9 |
112.615 |
|
H6 |
C1 |
H8 |
108.639 |
|
H7 |
C2 |
H9 |
108.639 |
|
H10 |
C5 |
H11 |
117.129 |
|
H12 |
C4 |
H13 |
108.797 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.