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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
wB97X-D/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2225 |
-0.3953 |
1.0924 |
|
-0.4425 |
1.0924 |
0.0998 |
| C2 |
0.2225 |
-0.3953 |
-1.0924 |
|
-0.4425 |
-1.0924 |
0.0998 |
| C3 |
-0.0987 |
0.6120 |
0.0000 |
|
0.6146 |
0.0000 |
0.0809 |
| C4 |
0.2225 |
-1.5016 |
0.0000 |
|
-1.5024 |
0.0000 |
-0.2174 |
| C5 |
-0.5958 |
1.8442 |
0.0000 |
|
1.9376 |
0.0000 |
-0.0420 |
| H6 |
-0.5058 |
-0.4898 |
1.9031 |
|
-0.3242 |
1.9031 |
-0.6250 |
| H7 |
-0.5058 |
-0.4898 |
-1.9031 |
|
-0.3242 |
-1.9031 |
-0.6250 |
| H8 |
1.2142 |
-0.2344 |
1.5292 |
|
-0.5727 |
1.5292 |
1.0960 |
| H9 |
1.2142 |
-0.2344 |
-1.5292 |
|
-0.5727 |
-1.5292 |
1.0960 |
| H10 |
-0.8106 |
2.3682 |
0.9281 |
|
2.5012 |
0.9281 |
-0.0975 |
| H11 |
-0.8106 |
2.3682 |
-0.9281 |
|
2.5012 |
-0.9281 |
-0.0975 |
| H12 |
1.0707 |
-2.1902 |
0.0000 |
|
-2.4052 |
0.0000 |
0.3977 |
| H13 |
-0.7041 |
-2.0811 |
0.0000 |
|
-1.7918 |
0.0000 |
-1.2713 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
| 2.1848 |
1.5203 |
1.5548 |
2.6227 |
1.0939 |
3.0842 |
1.0955 |
2.8075 |
2.9549 |
3.5759 |
2.2659 |
2.2122 |
| C2 |
2.1848 |
|
1.5203 |
1.5548 |
2.6227 |
3.0842 |
1.0939 |
2.8075 |
1.0955 |
3.5759 |
2.9549 |
2.2659 |
2.2122 |
| C3 |
1.5203 |
1.5203 |
| 2.1379 |
1.3287 |
2.2364 |
2.2364 |
2.1860 |
2.1860 |
2.1100 |
2.1100 |
3.0364 |
2.7603 |
| C4 |
1.5548 |
1.5548 |
2.1379 |
| 3.4445 |
2.2751 |
2.2751 |
2.2199 |
2.2199 |
4.1115 |
4.1115 |
1.0925 |
1.0929 |
| C5 |
2.6227 |
2.6227 |
1.3287 |
3.4445 |
| 3.0129 |
3.0129 |
3.1520 |
3.1520 |
1.0872 |
1.0872 |
4.3650 |
3.9268 |
| H6 |
1.0939 |
3.0842 |
2.2364 |
2.2751 |
3.0129 |
| 3.8062 |
1.7786 |
3.8476 |
3.0351 |
4.0344 |
2.9997 |
2.4886 |
| H7 |
3.0842 |
1.0939 |
2.2364 |
2.2751 |
3.0129 |
3.8062 |
| 3.8476 |
1.7786 |
4.0344 |
3.0351 |
2.9997 |
2.4886 |
| H8 |
1.0955 |
2.8075 |
2.1860 |
2.2199 |
3.1520 |
1.7786 |
3.8476 |
| 3.0584 |
3.3518 |
4.1124 |
2.4868 |
3.0707 |
| H9 |
2.8075 |
1.0955 |
2.1860 |
2.2199 |
3.1520 |
3.8476 |
1.7786 |
3.0584 |
| 4.1124 |
3.3518 |
2.4868 |
3.0707 |
| H10 |
2.9549 |
3.5759 |
2.1100 |
4.1115 |
1.0872 |
3.0351 |
4.0344 |
3.3518 |
4.1124 |
| 1.8562 |
5.0179 |
4.5463 |
| H11 |
3.5759 |
2.9549 |
2.1100 |
4.1115 |
1.0872 |
4.0344 |
3.0351 |
4.1124 |
3.3518 |
1.8562 |
| 5.0179 |
4.5463 |
| H12 |
2.2659 |
2.2659 |
3.0364 |
1.0925 |
4.3650 |
2.9997 |
2.9997 |
2.4868 |
2.4868 |
5.0179 |
5.0179 |
| 1.7782 |
| H13 |
2.2122 |
2.2122 |
2.7603 |
1.0929 |
3.9268 |
2.4886 |
2.4886 |
3.0707 |
3.0707 |
4.5463 |
4.5463 |
1.7782 |
|
Maximum atom distance is 5.0179Å
between atoms H10 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C2 |
91.871 |
|
C1 |
C3 |
C5 |
133.910 |
|
C1 |
C4 |
C2 |
89.277 |
|
C2 |
C3 |
C5 |
133.910 |
|
C3 |
C1 |
C4 |
88.086 |
|
C3 |
C2 |
C4 |
88.086 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H12 |
116.645 |
|
C1 |
C4 |
H13 |
112.164 |
|
C2 |
C4 |
H12 |
116.645 |
|
C2 |
C4 |
H13 |
112.164 |
|
C3 |
C1 |
H6 |
116.686 |
|
C3 |
C1 |
H8 |
112.357 |
|
C3 |
C2 |
H7 |
116.686 |
|
C3 |
C2 |
H9 |
112.357 |
|
C3 |
C5 |
H10 |
121.390 |
|
C3 |
C5 |
H11 |
121.390 |
|
C4 |
C1 |
H6 |
117.339 |
|
C4 |
C1 |
H8 |
112.623 |
|
C4 |
C2 |
H7 |
117.339 |
|
C4 |
C2 |
H9 |
112.623 |
|
H6 |
C1 |
H8 |
108.659 |
|
H7 |
C2 |
H9 |
108.659 |
|
H10 |
C5 |
H11 |
117.220 |
|
H12 |
C4 |
H13 |
108.911 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.