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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/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4330 |
1.1021 |
|
1.0959 |
-0.1170 |
0.4330 |
| C2 |
0.0000 |
0.4330 |
-1.1021 |
|
-1.0959 |
0.1170 |
0.4330 |
| C3 |
0.0001 |
-0.6305 |
0.0000 |
|
0.0000 |
0.0001 |
-0.6305 |
| C4 |
-0.0001 |
1.5316 |
0.0000 |
|
-0.0000 |
-0.0001 |
1.5316 |
| C5 |
0.0000 |
-1.9364 |
0.0000 |
|
0.0000 |
0.0000 |
-1.9364 |
| H6 |
0.8841 |
0.4267 |
1.7370 |
|
1.8210 |
0.6947 |
0.4267 |
| H7 |
0.8841 |
0.4267 |
-1.7370 |
|
-1.6333 |
1.0635 |
0.4267 |
| H8 |
-0.8839 |
0.4265 |
1.7372 |
|
1.6335 |
-1.0633 |
0.4265 |
| H9 |
-0.8839 |
0.4265 |
-1.7372 |
|
-1.8212 |
-0.6945 |
0.4265 |
| H10 |
-0.0000 |
-2.5091 |
0.9169 |
|
0.9117 |
-0.0974 |
-2.5091 |
| H11 |
-0.0000 |
-2.5091 |
-0.9169 |
|
-0.9117 |
0.0973 |
-2.5091 |
| H12 |
-0.8840 |
2.1634 |
0.0000 |
|
-0.0938 |
-0.8790 |
2.1634 |
| H13 |
0.8835 |
2.1638 |
0.0000 |
|
0.0938 |
0.8785 |
2.1638 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
| 2.2043 |
1.5316 |
1.5562 |
2.6132 |
1.0884 |
2.9736 |
1.0884 |
2.9737 |
2.9479 |
3.5683 |
2.2339 |
2.2340 |
| C2 |
2.2043 |
|
1.5316 |
1.5562 |
2.6132 |
2.9736 |
1.0884 |
2.9737 |
1.0884 |
3.5683 |
2.9479 |
2.2339 |
2.2340 |
| C3 |
1.5316 |
1.5316 |
| 2.1622 |
1.3059 |
2.2173 |
2.2173 |
2.2173 |
2.2173 |
2.0904 |
2.0904 |
2.9305 |
2.9306 |
| C4 |
1.5562 |
1.5562 |
2.1622 |
| 3.4680 |
2.2405 |
2.2405 |
2.2406 |
2.2406 |
4.1435 |
4.1435 |
1.0864 |
1.0864 |
| C5 |
2.6132 |
2.6132 |
1.3059 |
3.4680 |
| 3.0631 |
3.0631 |
3.0631 |
3.0631 |
1.0811 |
1.0811 |
4.1940 |
4.1943 |
| H6 |
1.0884 |
2.9736 |
2.2173 |
2.2405 |
3.0631 |
| 3.4740 |
1.7680 |
3.8981 |
3.1738 |
4.0551 |
3.0264 |
2.4565 |
| H7 |
2.9736 |
1.0884 |
2.2173 |
2.2405 |
3.0631 |
3.4740 |
| 3.8981 |
1.7680 |
4.0551 |
3.1738 |
3.0264 |
2.4565 |
| H8 |
1.0884 |
2.9737 |
2.2173 |
2.2406 |
3.0631 |
1.7680 |
3.8981 |
| 3.4744 |
3.1736 |
4.0550 |
2.4565 |
3.0265 |
| H9 |
2.9737 |
1.0884 |
2.2173 |
2.2406 |
3.0631 |
3.8981 |
1.7680 |
3.4744 |
| 4.0550 |
3.1736 |
2.4565 |
3.0265 |
| H10 |
2.9479 |
3.5683 |
2.0904 |
4.1435 |
1.0811 |
3.1738 |
4.0551 |
3.1736 |
4.0550 |
| 1.8338 |
4.8430 |
4.8432 |
| H11 |
3.5683 |
2.9479 |
2.0904 |
4.1435 |
1.0811 |
4.0551 |
3.1738 |
4.0550 |
3.1736 |
1.8338 |
| 4.8430 |
4.8432 |
| H12 |
2.2339 |
2.2339 |
2.9305 |
1.0864 |
4.1940 |
3.0264 |
3.0264 |
2.4565 |
2.4565 |
4.8430 |
4.8430 |
| 1.7675 |
| H13 |
2.2340 |
2.2340 |
2.9306 |
1.0864 |
4.1943 |
2.4565 |
2.4565 |
3.0265 |
3.0265 |
4.8432 |
4.8432 |
1.7675 |
|
Maximum atom distance is 4.8432Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C2 |
92.041 |
|
C1 |
C3 |
C5 |
133.980 |
|
C1 |
C4 |
C2 |
90.183 |
|
C2 |
C3 |
C5 |
133.980 |
|
C3 |
C1 |
C4 |
88.888 |
|
C3 |
C2 |
C4 |
88.888 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H12 |
114.242 |
|
C1 |
C4 |
H13 |
114.249 |
|
C2 |
C4 |
H12 |
114.242 |
|
C2 |
C4 |
H13 |
114.249 |
|
C3 |
C1 |
H6 |
114.560 |
|
C3 |
C1 |
H8 |
114.566 |
|
C3 |
C2 |
H7 |
114.560 |
|
C3 |
C2 |
H9 |
114.566 |
|
C3 |
C5 |
H10 |
121.988 |
|
C3 |
C5 |
H11 |
121.988 |
|
C4 |
C1 |
H6 |
114.663 |
|
C4 |
C1 |
H8 |
114.669 |
|
C4 |
C2 |
H7 |
114.663 |
|
C4 |
C2 |
H9 |
114.669 |
|
H6 |
C1 |
H8 |
108.619 |
|
H7 |
C2 |
H9 |
108.619 |
|
H10 |
C5 |
H11 |
116.023 |
|
H12 |
C4 |
H13 |
108.864 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.