|
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
B3PW91/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0930 |
-0.4310 |
1.1096 |
|
1.1128 |
-0.0384 |
-0.4310 |
| C2 |
0.0930 |
-0.4310 |
-1.1096 |
|
-1.0909 |
0.2231 |
-0.4310 |
| C3 |
0.0000 |
0.6292 |
0.0000 |
|
0.0000 |
0.0000 |
0.6292 |
| C4 |
-0.0213 |
-1.5450 |
0.0000 |
|
-0.0025 |
-0.0211 |
-1.5450 |
| C5 |
-0.1665 |
1.9437 |
0.0000 |
|
-0.0196 |
-0.1654 |
1.9437 |
| H6 |
-0.7113 |
-0.4118 |
1.8509 |
|
1.7542 |
-0.9244 |
-0.4118 |
| H7 |
-0.7113 |
-0.4118 |
-1.8509 |
|
-1.9218 |
-0.4882 |
-0.4118 |
| H8 |
1.0656 |
-0.4307 |
1.6146 |
|
1.7289 |
0.8679 |
-0.4307 |
| H9 |
1.0656 |
-0.4307 |
-1.6146 |
|
-1.4778 |
1.2484 |
-0.4307 |
| H10 |
-0.2389 |
2.5076 |
0.9266 |
|
0.8920 |
-0.3464 |
2.5076 |
| H11 |
-0.2389 |
2.5076 |
-0.9266 |
|
-0.9483 |
-0.1281 |
2.5076 |
| H12 |
0.7769 |
-2.2897 |
0.0000 |
|
0.0915 |
0.7715 |
-2.2897 |
| H13 |
-0.9971 |
-2.0362 |
0.0000 |
|
-0.1175 |
-0.9902 |
-2.0362 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
| 2.2191 |
1.5375 |
1.5764 |
2.6340 |
1.0940 |
3.0678 |
1.0959 |
2.8926 |
2.9630 |
3.5905 |
2.2702 |
2.2352 |
| C2 |
2.2191 |
|
1.5375 |
1.5764 |
2.6340 |
3.0678 |
1.0940 |
2.8926 |
1.0959 |
3.5905 |
2.9630 |
2.2702 |
2.2352 |
| C3 |
1.5375 |
1.5375 |
| 2.1743 |
1.3250 |
2.2395 |
2.2395 |
2.2058 |
2.2058 |
2.1081 |
2.1081 |
3.0205 |
2.8458 |
| C4 |
1.5764 |
1.5764 |
2.1743 |
| 3.4917 |
2.2773 |
2.2773 |
2.2427 |
2.2427 |
4.1629 |
4.1629 |
1.0917 |
1.0925 |
| C5 |
2.6340 |
2.6340 |
1.3250 |
3.4917 |
| 3.0448 |
3.0448 |
3.1245 |
3.1245 |
1.0871 |
1.0871 |
4.3373 |
4.0657 |
| H6 |
1.0940 |
3.0678 |
2.2395 |
2.2773 |
3.0448 |
| 3.7018 |
1.7926 |
3.8945 |
3.0984 |
4.0571 |
3.0277 |
2.4792 |
| H7 |
3.0678 |
1.0940 |
2.2395 |
2.2773 |
3.0448 |
3.7018 |
| 3.8945 |
1.7926 |
4.0571 |
3.0984 |
3.0277 |
2.4792 |
| H8 |
1.0959 |
2.8926 |
2.2058 |
2.2427 |
3.1245 |
1.7926 |
3.8945 |
| 3.2292 |
3.2876 |
4.0979 |
2.4792 |
3.0724 |
| H9 |
2.8926 |
1.0959 |
2.2058 |
2.2427 |
3.1245 |
3.8945 |
1.7926 |
3.2292 |
| 4.0979 |
3.2876 |
2.4792 |
3.0724 |
| H10 |
2.9630 |
3.5905 |
2.1081 |
4.1629 |
1.0871 |
3.0984 |
4.0571 |
3.2876 |
4.0979 |
| 1.8531 |
4.9905 |
4.6989 |
| H11 |
3.5905 |
2.9630 |
2.1081 |
4.1629 |
1.0871 |
4.0571 |
3.0984 |
4.0979 |
3.2876 |
1.8531 |
| 4.9905 |
4.6989 |
| H12 |
2.2702 |
2.2702 |
3.0205 |
1.0917 |
4.3373 |
3.0277 |
3.0277 |
2.4792 |
2.4792 |
4.9905 |
4.9905 |
| 1.7921 |
| H13 |
2.2352 |
2.2352 |
2.8458 |
1.0925 |
4.0657 |
2.4792 |
2.4792 |
3.0724 |
3.0724 |
4.6989 |
4.6989 |
1.7921 |
|
Maximum atom distance is 4.9905Å
between atoms H10 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C2 |
92.387 |
|
C1 |
C3 |
C5 |
133.766 |
|
C1 |
C4 |
C2 |
89.473 |
|
C2 |
C3 |
C5 |
133.766 |
|
C3 |
C1 |
C4 |
88.564 |
|
C3 |
C2 |
C4 |
88.564 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H12 |
115.406 |
|
C1 |
C4 |
H13 |
112.490 |
|
C2 |
C4 |
H12 |
115.406 |
|
C2 |
C4 |
H13 |
112.490 |
|
C3 |
C1 |
H6 |
115.622 |
|
C3 |
C1 |
H8 |
112.711 |
|
C3 |
C2 |
H7 |
115.622 |
|
C3 |
C2 |
H9 |
112.711 |
|
C3 |
C5 |
H10 |
121.533 |
|
C3 |
C5 |
H11 |
121.533 |
|
C4 |
C1 |
H6 |
115.853 |
|
C4 |
C1 |
H8 |
112.889 |
|
C4 |
C2 |
H7 |
115.853 |
|
C4 |
C2 |
H9 |
112.889 |
|
H6 |
C1 |
H8 |
109.886 |
|
H7 |
C2 |
H9 |
109.886 |
|
H10 |
C5 |
H11 |
116.934 |
|
H12 |
C4 |
H13 |
110.264 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.