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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
HF/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1883 |
-0.4255 |
1.0991 |
|
-0.4471 |
1.0991 |
0.1286 |
| C2 |
0.1883 |
-0.4255 |
-1.0991 |
|
-0.4471 |
-1.0991 |
0.1286 |
| C3 |
0.0000 |
0.6257 |
0.0000 |
|
0.6199 |
0.0000 |
0.0851 |
| C4 |
-0.0041 |
-1.5221 |
0.0000 |
|
-1.5074 |
0.0000 |
-0.2111 |
| C5 |
-0.3718 |
1.9170 |
0.0000 |
|
1.9498 |
0.0000 |
-0.1075 |
| H6 |
-0.5235 |
-0.4092 |
1.9233 |
|
-0.3341 |
1.9233 |
-0.5743 |
| H7 |
-0.5235 |
-0.4092 |
-1.9233 |
|
-0.3341 |
-1.9233 |
-0.5743 |
| H8 |
1.2010 |
-0.4206 |
1.5053 |
|
-0.5801 |
1.5053 |
1.1326 |
| H9 |
1.2010 |
-0.4206 |
-1.5053 |
|
-0.5801 |
-1.5053 |
1.1326 |
| H10 |
-0.5267 |
2.4573 |
0.9262 |
|
2.5061 |
0.9262 |
-0.1874 |
| H11 |
-0.5267 |
2.4573 |
-0.9262 |
|
2.5061 |
-0.9262 |
-0.1874 |
| H12 |
0.7091 |
-2.3451 |
0.0000 |
|
-2.4197 |
0.0000 |
0.3834 |
| H13 |
-1.0148 |
-1.9282 |
0.0000 |
|
-1.7722 |
0.0000 |
-1.2678 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
| 2.1982 |
1.5325 |
1.5645 |
2.6474 |
1.0891 |
3.1051 |
1.0911 |
2.7944 |
2.9751 |
3.5949 |
2.2725 |
2.2167 |
| C2 |
2.1982 |
|
1.5325 |
1.5645 |
2.6474 |
3.1051 |
1.0891 |
2.7944 |
1.0911 |
3.5949 |
2.9751 |
2.2725 |
2.2167 |
| C3 |
1.5325 |
1.5325 |
| 2.1478 |
1.3438 |
2.2459 |
2.2459 |
2.1916 |
2.1916 |
2.1190 |
2.1190 |
3.0542 |
2.7482 |
| C4 |
1.5645 |
1.5645 |
2.1478 |
| 3.4587 |
2.2820 |
2.2820 |
2.2207 |
2.2207 |
4.1190 |
4.1190 |
1.0890 |
1.0893 |
| C5 |
2.6474 |
2.6474 |
1.3438 |
3.4587 |
| 3.0221 |
3.0221 |
3.1944 |
3.1944 |
1.0834 |
1.0834 |
4.3970 |
3.8986 |
| H6 |
1.0891 |
3.1051 |
2.2459 |
2.2820 |
3.0221 |
| 3.8466 |
1.7745 |
3.8379 |
3.0349 |
4.0418 |
2.9943 |
2.4996 |
| H7 |
3.1051 |
1.0891 |
2.2459 |
2.2820 |
3.0221 |
3.8466 |
| 3.8379 |
1.7745 |
4.0418 |
3.0349 |
2.9943 |
2.4996 |
| H8 |
1.0911 |
2.7944 |
2.1916 |
2.2207 |
3.1944 |
1.7745 |
3.8379 |
| 3.0106 |
3.4063 |
4.1448 |
2.4923 |
3.0739 |
| H9 |
2.7944 |
1.0911 |
2.1916 |
2.2207 |
3.1944 |
3.8379 |
1.7745 |
3.0106 |
| 4.1448 |
3.4063 |
2.4923 |
3.0739 |
| H10 |
2.9751 |
3.5949 |
2.1190 |
4.1190 |
1.0834 |
3.0349 |
4.0418 |
3.4063 |
4.1448 |
| 1.8525 |
5.0446 |
4.5088 |
| H11 |
3.5949 |
2.9751 |
2.1190 |
4.1190 |
1.0834 |
4.0418 |
3.0349 |
4.1448 |
3.4063 |
1.8525 |
| 5.0446 |
4.5088 |
| H12 |
2.2725 |
2.2725 |
3.0542 |
1.0890 |
4.3970 |
2.9943 |
2.9943 |
2.4923 |
2.4923 |
5.0446 |
5.0446 |
| 1.7736 |
| H13 |
2.2167 |
2.2167 |
2.7482 |
1.0893 |
3.8986 |
2.4996 |
2.4996 |
3.0739 |
3.0739 |
4.5088 |
4.5088 |
1.7736 |
|
Maximum atom distance is 5.0446Å
between atoms H10 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C2 |
91.651 |
|
C1 |
C3 |
C5 |
133.880 |
|
C1 |
C4 |
C2 |
89.263 |
|
C2 |
C3 |
C5 |
133.880 |
|
C3 |
C1 |
C4 |
87.811 |
|
C3 |
C2 |
C4 |
87.811 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H12 |
116.693 |
|
C1 |
C4 |
H13 |
112.051 |
|
C2 |
C4 |
H12 |
116.693 |
|
C2 |
C4 |
H13 |
112.051 |
|
C3 |
C1 |
H6 |
116.883 |
|
C3 |
C1 |
H8 |
112.208 |
|
C3 |
C2 |
H7 |
116.883 |
|
C3 |
C2 |
H9 |
112.208 |
|
C3 |
C5 |
H10 |
121.250 |
|
C3 |
C5 |
H11 |
121.250 |
|
C4 |
C1 |
H6 |
117.501 |
|
C4 |
C1 |
H8 |
112.257 |
|
C4 |
C2 |
H7 |
117.501 |
|
C4 |
C2 |
H9 |
112.257 |
|
H6 |
C1 |
H8 |
108.954 |
|
H7 |
C2 |
H9 |
108.954 |
|
H10 |
C5 |
H11 |
117.500 |
|
H12 |
C4 |
H13 |
109.018 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.