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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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Geometry for C5H8 (Cyclobutane, methylene-)
1A' CS
1910171554
InChI=1S/C5H8/c1-5-3-2-4-5/h1-4H2 INChIKey=QIRVGKYPAOQVNP-UHFFFAOYSA-N
BLYP/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1610 |
-0.4267 |
1.1032 |
|
1.1049 |
0.1491 |
-0.4267 |
| C2 |
0.1610 |
-0.4267 |
-1.1032 |
|
-1.1014 |
0.1728 |
-0.4267 |
| C3 |
0.0000 |
0.6279 |
0.0000 |
|
0.0000 |
0.0000 |
0.6279 |
| C4 |
-0.0110 |
-1.5339 |
0.0000 |
|
-0.0001 |
-0.0110 |
-1.5339 |
| C5 |
-0.3123 |
1.9298 |
0.0000 |
|
-0.0034 |
-0.3123 |
1.9298 |
| H6 |
-0.5728 |
-0.4091 |
1.9253 |
|
1.9190 |
-0.5935 |
-0.4091 |
| H7 |
-0.5728 |
-0.4091 |
-1.9253 |
|
-1.9313 |
-0.5521 |
-0.4091 |
| H8 |
1.1713 |
-0.4294 |
1.5491 |
|
1.5616 |
1.1546 |
-0.4294 |
| H9 |
1.1713 |
-0.4294 |
-1.5491 |
|
-1.5365 |
1.1878 |
-0.4294 |
| H10 |
-0.4466 |
2.4874 |
0.9314 |
|
0.9265 |
-0.4566 |
2.4874 |
| H11 |
-0.4466 |
2.4874 |
-0.9314 |
|
-0.9361 |
-0.4366 |
2.4874 |
| H12 |
0.7257 |
-2.3505 |
0.0000 |
|
0.0078 |
0.7257 |
-2.3505 |
| H13 |
-1.0214 |
-1.9690 |
0.0000 |
|
-0.0110 |
-1.0214 |
-1.9690 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
| 2.2064 |
1.5346 |
1.5724 |
2.6447 |
1.1021 |
3.1162 |
1.1043 |
2.8382 |
2.9818 |
3.6057 |
2.2885 |
2.2347 |
| C2 |
2.2064 |
|
1.5346 |
1.5724 |
2.6447 |
3.1162 |
1.1021 |
2.8382 |
1.1043 |
3.6057 |
2.9818 |
2.2885 |
2.2347 |
| C3 |
1.5346 |
1.5346 |
| 2.1618 |
1.3389 |
2.2606 |
2.2606 |
2.2112 |
2.2112 |
2.1272 |
2.1272 |
3.0655 |
2.7905 |
| C4 |
1.5724 |
1.5724 |
2.1618 |
| 3.4768 |
2.2994 |
2.2994 |
2.2400 |
2.2400 |
4.1507 |
4.1507 |
1.0998 |
1.1001 |
| C5 |
2.6447 |
2.6447 |
1.3389 |
3.4768 |
| 3.0406 |
3.0406 |
3.1885 |
3.1885 |
1.0938 |
1.0938 |
4.4044 |
3.9627 |
| H6 |
1.1021 |
3.1162 |
2.2606 |
2.2994 |
3.0406 |
| 3.8505 |
1.7843 |
3.8876 |
3.0649 |
4.0702 |
3.0269 |
2.5181 |
| H7 |
3.1162 |
1.1021 |
2.2606 |
2.2994 |
3.0406 |
3.8505 |
| 3.8876 |
1.7843 |
4.0702 |
3.0649 |
3.0269 |
2.5181 |
| H8 |
1.1043 |
2.8382 |
2.2112 |
2.2400 |
3.1885 |
1.7843 |
3.8876 |
| 3.0983 |
3.3922 |
4.1567 |
2.5078 |
3.0948 |
| H9 |
2.8382 |
1.1043 |
2.2112 |
2.2400 |
3.1885 |
3.8876 |
1.7843 |
3.0983 |
| 4.1567 |
3.3922 |
2.5078 |
3.0948 |
| H10 |
2.9818 |
3.6057 |
2.1272 |
4.1507 |
1.0938 |
3.0649 |
4.0702 |
3.3922 |
4.1567 |
| 1.8628 |
5.0644 |
4.5888 |
| H11 |
3.6057 |
2.9818 |
2.1272 |
4.1507 |
1.0938 |
4.0702 |
3.0649 |
4.1567 |
3.3922 |
1.8628 |
| 5.0644 |
4.5888 |
| H12 |
2.2885 |
2.2885 |
3.0655 |
1.0998 |
4.4044 |
3.0269 |
3.0269 |
2.5078 |
2.5078 |
5.0644 |
5.0644 |
| 1.7883 |
| H13 |
2.2347 |
2.2347 |
2.7905 |
1.1001 |
3.9627 |
2.5181 |
2.5181 |
3.0948 |
3.0948 |
4.5888 |
4.5888 |
1.7883 |
|
Maximum atom distance is 5.0644Å
between atoms H10 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C2 |
91.922 |
|
C1 |
C3 |
C5 |
133.844 |
|
C1 |
C4 |
C2 |
89.109 |
|
C2 |
C3 |
C5 |
133.844 |
|
C3 |
C1 |
C4 |
88.169 |
|
C3 |
C2 |
C4 |
88.169 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H12 |
116.714 |
|
C1 |
C4 |
H13 |
112.268 |
|
C2 |
C4 |
H12 |
116.714 |
|
C2 |
C4 |
H13 |
112.268 |
|
C3 |
C1 |
H6 |
117.090 |
|
C3 |
C1 |
H8 |
112.825 |
|
C3 |
C2 |
H7 |
117.090 |
|
C3 |
C2 |
H9 |
112.825 |
|
C3 |
C5 |
H10 |
121.626 |
|
C3 |
C5 |
H11 |
121.626 |
|
C4 |
C1 |
H6 |
117.498 |
|
C4 |
C1 |
H8 |
112.437 |
|
C4 |
C2 |
H7 |
117.498 |
|
C4 |
C2 |
H9 |
112.437 |
|
H6 |
C1 |
H8 |
107.938 |
|
H7 |
C2 |
H9 |
107.938 |
|
H10 |
C5 |
H11 |
116.748 |
|
H12 |
C4 |
H13 |
108.762 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.