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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
LSDA/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2132 |
-0.3966 |
1.0975 |
|
1.1038 |
-0.1775 |
-0.3966 |
| C2 |
0.2132 |
-0.3966 |
-1.0975 |
|
-0.9571 |
0.5778 |
-0.3966 |
| C3 |
-0.0978 |
0.6153 |
0.0000 |
|
-0.0336 |
-0.0918 |
0.6153 |
| C4 |
0.2132 |
-1.5114 |
0.0000 |
|
0.0734 |
0.2002 |
-1.5114 |
| C5 |
-0.5703 |
1.8514 |
0.0000 |
|
-0.1963 |
-0.5355 |
1.8514 |
| H6 |
-0.5288 |
-0.4907 |
1.9066 |
|
1.6082 |
-1.1526 |
-0.4907 |
| H7 |
-0.5288 |
-0.4907 |
-1.9066 |
|
-1.9721 |
0.1596 |
-0.4907 |
| H8 |
1.2184 |
-0.2411 |
1.5297 |
|
1.8556 |
0.6176 |
-0.2411 |
| H9 |
1.2184 |
-0.2411 |
-1.5297 |
|
-1.0170 |
1.6704 |
-0.2411 |
| H10 |
-0.7760 |
2.3850 |
0.9343 |
|
0.6102 |
-1.0501 |
2.3850 |
| H11 |
-0.7760 |
2.3850 |
-0.9343 |
|
-1.1443 |
-0.4071 |
2.3850 |
| H12 |
1.0727 |
-2.1973 |
0.0000 |
|
0.3691 |
1.0072 |
-2.1973 |
| H13 |
-0.7288 |
-2.0815 |
0.0000 |
|
-0.2508 |
-0.6842 |
-2.0815 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
| 2.1950 |
1.5249 |
1.5643 |
2.6215 |
1.1019 |
3.0958 |
1.1052 |
2.8172 |
2.9568 |
3.5839 |
2.2772 |
2.2205 |
| C2 |
2.1950 |
|
1.5249 |
1.5643 |
2.6215 |
3.0958 |
1.1019 |
2.8172 |
1.1052 |
3.5839 |
2.9568 |
2.2772 |
2.2205 |
| C3 |
1.5249 |
1.5249 |
| 2.1493 |
1.3233 |
2.2460 |
2.2460 |
2.1922 |
2.1922 |
2.1130 |
2.1130 |
3.0464 |
2.7697 |
| C4 |
1.5643 |
1.5643 |
2.1493 |
| 3.4529 |
2.2864 |
2.2864 |
2.2280 |
2.2280 |
4.1272 |
4.1272 |
1.0996 |
1.1011 |
| C5 |
2.6215 |
2.6215 |
1.3233 |
3.4529 |
| 3.0203 |
3.0203 |
3.1493 |
3.1493 |
1.0955 |
1.0955 |
4.3694 |
3.9361 |
| H6 |
1.1019 |
3.0958 |
2.2460 |
2.2864 |
3.0203 |
| 3.8132 |
1.8047 |
3.8631 |
3.0457 |
4.0500 |
3.0187 |
2.4912 |
| H7 |
3.0958 |
1.1019 |
2.2460 |
2.2864 |
3.0203 |
3.8132 |
| 3.8631 |
1.8047 |
4.0500 |
3.0457 |
3.0187 |
2.4912 |
| H8 |
1.1052 |
2.8172 |
2.1922 |
2.2280 |
3.1493 |
1.8047 |
3.8631 |
| 3.0594 |
3.3509 |
4.1165 |
2.4875 |
3.0852 |
| H9 |
2.8172 |
1.1052 |
2.1922 |
2.2280 |
3.1493 |
3.8631 |
1.8047 |
3.0594 |
| 4.1165 |
3.3509 |
2.4875 |
3.0852 |
| H10 |
2.9568 |
3.5839 |
2.1130 |
4.1272 |
1.0955 |
3.0457 |
4.0500 |
3.3509 |
4.1165 |
| 1.8687 |
5.0287 |
4.5635 |
| H11 |
3.5839 |
2.9568 |
2.1130 |
4.1272 |
1.0955 |
4.0500 |
3.0457 |
4.1165 |
3.3509 |
1.8687 |
| 5.0287 |
4.5635 |
| H12 |
2.2772 |
2.2772 |
3.0464 |
1.0996 |
4.3694 |
3.0187 |
3.0187 |
2.4875 |
2.4875 |
5.0287 |
5.0287 |
| 1.8052 |
| H13 |
2.2205 |
2.2205 |
2.7697 |
1.1011 |
3.9361 |
2.4912 |
2.4912 |
3.0852 |
3.0852 |
4.5635 |
4.5635 |
1.8052 |
|
Maximum atom distance is 5.0287Å
between atoms H10 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C2 |
92.063 |
|
C1 |
C3 |
C5 |
133.845 |
|
C1 |
C4 |
C2 |
89.106 |
|
C2 |
C3 |
C5 |
133.845 |
|
C3 |
C1 |
C4 |
88.165 |
|
C3 |
C2 |
C4 |
88.165 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H12 |
116.390 |
|
C1 |
C4 |
H13 |
111.654 |
|
C2 |
C4 |
H12 |
116.390 |
|
C2 |
C4 |
H13 |
111.654 |
|
C3 |
C1 |
H6 |
116.606 |
|
C3 |
C1 |
H8 |
111.936 |
|
C3 |
C2 |
H7 |
116.606 |
|
C3 |
C2 |
H9 |
111.936 |
|
C3 |
C5 |
H10 |
121.470 |
|
C3 |
C5 |
H11 |
121.470 |
|
C4 |
C1 |
H6 |
117.022 |
|
C4 |
C1 |
H8 |
112.004 |
|
C4 |
C2 |
H7 |
117.022 |
|
C4 |
C2 |
H9 |
112.004 |
|
H6 |
C1 |
H8 |
109.713 |
|
H7 |
C2 |
H9 |
109.713 |
|
H10 |
C5 |
H11 |
117.060 |
|
H12 |
C4 |
H13 |
110.224 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.