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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
PBEPBE/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2512 |
-0.3832 |
1.0919 |
|
1.1159 |
-0.1009 |
-0.3832 |
| C2 |
0.2512 |
-0.3832 |
-1.0919 |
|
-0.9596 |
0.5783 |
-0.3832 |
| C3 |
-0.1089 |
0.6118 |
0.0000 |
|
-0.0339 |
-0.1035 |
0.6118 |
| C4 |
0.2512 |
-1.4963 |
0.0000 |
|
0.0781 |
0.2387 |
-1.4963 |
| C5 |
-0.6765 |
1.8161 |
0.0000 |
|
-0.2104 |
-0.6429 |
1.8161 |
| H6 |
-0.4491 |
-0.4858 |
1.9321 |
|
1.6966 |
-1.0277 |
-0.4858 |
| H7 |
-0.4491 |
-0.4858 |
-1.9321 |
|
-1.9759 |
0.1742 |
-0.4858 |
| H8 |
1.2579 |
-0.2068 |
1.5022 |
|
1.8189 |
0.7282 |
-0.2068 |
| H9 |
1.2579 |
-0.2068 |
-1.5022 |
|
-1.0365 |
1.6627 |
-0.2068 |
| H10 |
-0.9206 |
2.3296 |
0.9317 |
|
0.5991 |
-1.1647 |
2.3296 |
| H11 |
-0.9206 |
2.3296 |
-0.9317 |
|
-1.1718 |
-0.5851 |
2.3296 |
| H12 |
1.0980 |
-2.1932 |
0.0000 |
|
0.3415 |
1.0435 |
-2.1932 |
| H13 |
-0.6830 |
-2.0715 |
0.0000 |
|
-0.2124 |
-0.6491 |
-2.0715 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
| 2.1838 |
1.5205 |
1.5592 |
2.6248 |
1.0985 |
3.1057 |
1.1013 |
2.7882 |
2.9594 |
3.5815 |
2.2771 |
2.2171 |
| C2 |
2.1838 |
|
1.5205 |
1.5592 |
2.6248 |
3.1057 |
1.0985 |
2.7882 |
1.1013 |
3.5815 |
2.9594 |
2.2771 |
2.2171 |
| C3 |
1.5205 |
1.5205 |
| 2.1386 |
1.3314 |
2.2480 |
2.2480 |
2.1897 |
2.1897 |
2.1160 |
2.1160 |
3.0536 |
2.7440 |
| C4 |
1.5592 |
1.5592 |
2.1386 |
| 3.4399 |
2.2901 |
2.2901 |
2.2210 |
2.2210 |
4.1083 |
4.1083 |
1.0967 |
1.0971 |
| C5 |
2.6248 |
2.6248 |
1.3314 |
3.4399 |
| 3.0139 |
3.0139 |
3.1766 |
3.1766 |
1.0914 |
1.0914 |
4.3844 |
3.8877 |
| H6 |
1.0985 |
3.1057 |
2.2480 |
2.2901 |
3.0139 |
| 3.8642 |
1.7822 |
3.8453 |
3.0248 |
4.0435 |
3.0069 |
2.5104 |
| H7 |
3.1057 |
1.0985 |
2.2480 |
2.2901 |
3.0139 |
3.8642 |
| 3.8453 |
1.7822 |
4.0435 |
3.0248 |
3.0069 |
2.5104 |
| H8 |
1.1013 |
2.7882 |
2.1897 |
2.2210 |
3.1766 |
1.7822 |
3.8453 |
| 3.0044 |
3.3918 |
4.1355 |
2.4956 |
3.0823 |
| H9 |
2.7882 |
1.1013 |
2.1897 |
2.2210 |
3.1766 |
3.8453 |
1.7822 |
3.0044 |
| 4.1355 |
3.3918 |
2.4956 |
3.0823 |
| H10 |
2.9594 |
3.5815 |
2.1160 |
4.1083 |
1.0914 |
3.0248 |
4.0435 |
3.3918 |
4.1355 |
| 1.8633 |
5.0396 |
4.5049 |
| H11 |
3.5815 |
2.9594 |
2.1160 |
4.1083 |
1.0914 |
4.0435 |
3.0248 |
4.1355 |
3.3918 |
1.8633 |
| 5.0396 |
4.5049 |
| H12 |
2.2771 |
2.2771 |
3.0536 |
1.0967 |
4.3844 |
3.0069 |
3.0069 |
2.4956 |
2.4956 |
5.0396 |
5.0396 |
| 1.7851 |
| H13 |
2.2171 |
2.2171 |
2.7440 |
1.0971 |
3.8877 |
2.5104 |
2.5104 |
3.0823 |
3.0823 |
4.5049 |
4.5049 |
1.7851 |
|
Maximum atom distance is 5.0396Å
between atoms H10 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C2 |
91.800 |
|
C1 |
C3 |
C5 |
133.859 |
|
C1 |
C4 |
C2 |
88.897 |
|
C2 |
C3 |
C5 |
133.859 |
|
C3 |
C1 |
C4 |
87.952 |
|
C3 |
C2 |
C4 |
87.952 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H12 |
116.976 |
|
C1 |
C4 |
H13 |
111.982 |
|
C2 |
C4 |
H12 |
116.976 |
|
C2 |
C4 |
H13 |
111.982 |
|
C3 |
C1 |
H6 |
117.351 |
|
C3 |
C1 |
H8 |
112.285 |
|
C3 |
C2 |
H7 |
117.351 |
|
C3 |
C2 |
H9 |
112.285 |
|
C3 |
C5 |
H10 |
121.392 |
|
C3 |
C5 |
H11 |
121.392 |
|
C4 |
C1 |
H6 |
117.965 |
|
C4 |
C1 |
H8 |
112.039 |
|
C4 |
C2 |
H7 |
117.965 |
|
C4 |
C2 |
H9 |
112.039 |
|
H6 |
C1 |
H8 |
108.218 |
|
H7 |
C2 |
H9 |
108.218 |
|
H10 |
C5 |
H11 |
117.216 |
|
H12 |
C4 |
H13 |
108.925 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.