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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
MP2/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2498 |
-0.3874 |
1.0935 |
|
-0.4550 |
1.0935 |
0.0740 |
| C2 |
0.2498 |
-0.3874 |
-1.0935 |
|
-0.4550 |
-1.0935 |
0.0740 |
| C3 |
-0.1195 |
0.6070 |
0.0000 |
|
0.6041 |
0.0000 |
0.1333 |
| C4 |
0.2498 |
-1.4954 |
0.0000 |
|
-1.4705 |
0.0000 |
-0.3692 |
| C5 |
-0.6644 |
1.8259 |
0.0000 |
|
1.9393 |
0.0000 |
0.1215 |
| H6 |
-0.4595 |
-0.4978 |
1.9189 |
|
-0.2724 |
1.9189 |
-0.6202 |
| H7 |
-0.4595 |
-0.4978 |
-1.9189 |
|
-0.2724 |
-1.9189 |
-0.6202 |
| H8 |
1.2469 |
-0.2054 |
1.5092 |
|
-0.6870 |
1.5092 |
1.0606 |
| H9 |
1.2469 |
-0.2054 |
-1.5092 |
|
-0.6870 |
-1.5092 |
1.0606 |
| H10 |
-0.8971 |
2.3436 |
0.9268 |
|
2.5068 |
0.9268 |
0.1153 |
| H11 |
-0.8971 |
2.3436 |
-0.9268 |
|
2.5068 |
-0.9268 |
0.1153 |
| H12 |
1.1004 |
-2.1806 |
0.0000 |
|
-2.4387 |
0.0000 |
0.1363 |
| H13 |
-0.6747 |
-2.0773 |
0.0000 |
|
-1.6340 |
0.0000 |
-1.4493 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
| 2.1871 |
1.5235 |
1.5568 |
2.6326 |
1.0939 |
3.0968 |
1.0954 |
2.7931 |
2.9667 |
3.5854 |
2.2661 |
2.2151 |
| C2 |
2.1871 |
|
1.5235 |
1.5568 |
2.6326 |
3.0968 |
1.0939 |
2.7931 |
1.0954 |
3.5854 |
2.9667 |
2.2661 |
2.2151 |
| C3 |
1.5235 |
1.5235 |
| 2.1346 |
1.3352 |
2.2402 |
2.2402 |
2.1919 |
2.1919 |
2.1165 |
2.1165 |
3.0428 |
2.7411 |
| C4 |
1.5568 |
1.5568 |
2.1346 |
| 3.4449 |
2.2761 |
2.2761 |
2.2217 |
2.2217 |
4.1124 |
4.1124 |
1.0922 |
1.0924 |
| C5 |
2.6326 |
2.6326 |
1.3352 |
3.4449 |
| 3.0206 |
3.0206 |
3.1713 |
3.1713 |
1.0868 |
1.0868 |
4.3780 |
3.9033 |
| H6 |
1.0939 |
3.0968 |
2.2402 |
2.2761 |
3.0206 |
| 3.8379 |
1.7791 |
3.8405 |
3.0412 |
4.0451 |
2.9912 |
2.4947 |
| H7 |
3.0968 |
1.0939 |
2.2402 |
2.2761 |
3.0206 |
3.8379 |
| 3.8405 |
1.7791 |
4.0451 |
3.0412 |
2.9912 |
2.4947 |
| H8 |
1.0954 |
2.7931 |
2.1919 |
2.2217 |
3.1713 |
1.7791 |
3.8405 |
| 3.0184 |
3.3813 |
4.1265 |
2.4901 |
3.0780 |
| H9 |
2.7931 |
1.0954 |
2.1919 |
2.2217 |
3.1713 |
3.8405 |
1.7791 |
3.0184 |
| 4.1265 |
3.3813 |
2.4901 |
3.0780 |
| H10 |
2.9667 |
3.5854 |
2.1165 |
4.1124 |
1.0868 |
3.0412 |
4.0451 |
3.3813 |
4.1265 |
| 1.8537 |
5.0316 |
4.5225 |
| H11 |
3.5854 |
2.9667 |
2.1165 |
4.1124 |
1.0868 |
4.0451 |
3.0412 |
4.1265 |
3.3813 |
1.8537 |
| 5.0316 |
4.5225 |
| H12 |
2.2661 |
2.2661 |
3.0428 |
1.0922 |
4.3780 |
2.9912 |
2.9912 |
2.4901 |
2.4901 |
5.0316 |
5.0316 |
| 1.7781 |
| H13 |
2.2151 |
2.2151 |
2.7411 |
1.0924 |
3.9033 |
2.4947 |
2.4947 |
3.0780 |
3.0780 |
4.5225 |
4.5225 |
1.7781 |
|
Maximum atom distance is 5.0316Å
between atoms H10 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C2 |
91.746 |
|
C1 |
C3 |
C5 |
134.011 |
|
C1 |
C4 |
C2 |
89.246 |
|
C2 |
C3 |
C5 |
134.011 |
|
C3 |
C1 |
C4 |
87.727 |
|
C3 |
C2 |
C4 |
87.727 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H12 |
116.519 |
|
C1 |
C4 |
H13 |
112.281 |
|
C2 |
C4 |
H12 |
116.519 |
|
C2 |
C4 |
H13 |
112.281 |
|
C3 |
C1 |
H6 |
116.762 |
|
C3 |
C1 |
H8 |
112.618 |
|
C3 |
C2 |
H7 |
116.762 |
|
C3 |
C2 |
H9 |
112.618 |
|
C3 |
C5 |
H10 |
121.481 |
|
C3 |
C5 |
H11 |
121.481 |
|
C4 |
C1 |
H6 |
117.269 |
|
C4 |
C1 |
H8 |
112.629 |
|
C4 |
C2 |
H7 |
117.269 |
|
C4 |
C2 |
H9 |
112.629 |
|
H6 |
C1 |
H8 |
108.704 |
|
H7 |
C2 |
H9 |
108.704 |
|
H10 |
C5 |
H11 |
117.038 |
|
H12 |
C4 |
H13 |
108.959 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.