|
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
B3LYP/aug-cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.2189 |
-0.3949 |
1.0925 |
|
1.1111 |
0.0839 |
-0.3949 |
C2 |
0.2189 |
-0.3949 |
-1.0925 |
|
-1.0576 |
0.3506 |
-0.3949 |
C3 |
-0.0978 |
0.6148 |
0.0000 |
|
-0.0119 |
-0.0970 |
0.6148 |
C4 |
0.2189 |
-1.5043 |
0.0000 |
|
0.0267 |
0.2173 |
-1.5043 |
C5 |
-0.5867 |
1.8440 |
0.0000 |
|
-0.0716 |
-0.5823 |
1.8440 |
H6 |
-0.5050 |
-0.4878 |
1.9017 |
|
1.8259 |
-0.7333 |
-0.4878 |
H7 |
-0.5050 |
-0.4878 |
-1.9017 |
|
-1.9491 |
-0.2692 |
-0.4878 |
H8 |
1.2071 |
-0.2391 |
1.5298 |
|
1.6657 |
1.0114 |
-0.2391 |
H9 |
1.2071 |
-0.2391 |
-1.5298 |
|
-1.3711 |
1.3847 |
-0.2391 |
H10 |
-0.7989 |
2.3695 |
0.9231 |
|
0.8187 |
-0.9055 |
2.3695 |
H11 |
-0.7989 |
2.3695 |
-0.9231 |
|
-1.0137 |
-0.6803 |
2.3695 |
H12 |
1.0635 |
-2.1904 |
0.0000 |
|
0.1298 |
1.0555 |
-2.1904 |
H13 |
-0.7031 |
-2.0830 |
0.0000 |
|
-0.0858 |
-0.6978 |
-2.0830 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
C1 |
| 2.1850 |
1.5210 |
1.5570 |
2.6183 |
1.0897 |
3.0819 |
1.0918 |
2.8066 |
2.9506 |
3.5693 |
2.2651 |
2.2121 |
C2 |
2.1850 |
|
1.5210 |
1.5570 |
2.6183 |
3.0819 |
1.0897 |
2.8066 |
1.0918 |
3.5693 |
2.9506 |
2.2651 |
2.2121 |
C3 |
1.5210 |
1.5210 |
| 2.1427 |
1.3229 |
2.2357 |
2.2357 |
2.1845 |
2.1845 |
2.1029 |
2.1029 |
3.0361 |
2.7649 |
C4 |
1.5570 |
1.5570 |
2.1427 |
| 3.4439 |
2.2746 |
2.2746 |
2.2175 |
2.2175 |
4.1102 |
4.1102 |
1.0882 |
1.0885 |
C5 |
2.6183 |
2.6183 |
1.3229 |
3.4439 |
| 3.0101 |
3.0101 |
3.1460 |
3.1460 |
1.0831 |
1.0831 |
4.3589 |
3.9288 |
H6 |
1.0897 |
3.0819 |
2.2357 |
2.2746 |
3.0101 |
| 3.8034 |
1.7696 |
3.8430 |
3.0345 |
4.0286 |
2.9960 |
2.4901 |
H7 |
3.0819 |
1.0897 |
2.2357 |
2.2746 |
3.0101 |
3.8034 |
| 3.8430 |
1.7696 |
4.0286 |
3.0345 |
2.9960 |
2.4901 |
H8 |
1.0918 |
2.8066 |
2.1845 |
2.2175 |
3.1460 |
1.7696 |
3.8430 |
| 3.0596 |
3.3461 |
4.1043 |
2.4837 |
3.0641 |
H9 |
2.8066 |
1.0918 |
2.1845 |
2.2175 |
3.1460 |
3.8430 |
1.7696 |
3.0596 |
| 4.1043 |
3.3461 |
2.4837 |
3.0641 |
H10 |
2.9506 |
3.5693 |
2.1029 |
4.1102 |
1.0831 |
3.0345 |
4.0286 |
3.3461 |
4.1043 |
| 1.8461 |
5.0113 |
4.5482 |
H11 |
3.5693 |
2.9506 |
2.1029 |
4.1102 |
1.0831 |
4.0286 |
3.0345 |
4.1043 |
3.3461 |
1.8461 |
| 5.0113 |
4.5482 |
H12 |
2.2651 |
2.2651 |
3.0361 |
1.0882 |
4.3589 |
2.9960 |
2.9960 |
2.4837 |
2.4837 |
5.0113 |
5.0113 |
| 1.7698 |
H13 |
2.2121 |
2.2121 |
2.7649 |
1.0885 |
3.9288 |
2.4901 |
2.4901 |
3.0641 |
3.0641 |
4.5482 |
4.5482 |
1.7698 |
|
Maximum atom distance is 5.0113Å
between atoms H10 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C3 |
C2 |
91.826 |
|
C1 |
C3 |
C5 |
133.933 |
C1 |
C4 |
C2 |
89.121 |
|
C2 |
C3 |
C5 |
133.933 |
C3 |
C1 |
C4 |
88.225 |
|
C3 |
C2 |
C4 |
88.225 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C4 |
H12 |
116.697 |
|
C1 |
C4 |
H13 |
112.260 |
C2 |
C4 |
H12 |
116.697 |
|
C2 |
C4 |
H13 |
112.260 |
C3 |
C1 |
H6 |
116.850 |
|
C3 |
C1 |
H8 |
112.420 |
C3 |
C2 |
H7 |
116.850 |
|
C3 |
C2 |
H9 |
112.420 |
C3 |
C5 |
H10 |
121.544 |
|
C3 |
C5 |
H11 |
121.544 |
C4 |
C1 |
H6 |
117.407 |
|
C4 |
C1 |
H8 |
112.502 |
C4 |
C2 |
H7 |
117.407 |
|
C4 |
C2 |
H9 |
112.502 |
H6 |
C1 |
H8 |
108.422 |
|
H7 |
C2 |
H9 |
108.422 |
H10 |
C5 |
H11 |
116.912 |
|
H12 |
C4 |
H13 |
108.792 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.