|
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 C5H6 (Bicyclo[2.1.0]pent-2-ene)
1A' CS
1910171554
InChI=1S/C5H6/c1-2-5-3-4(1)5/h1-2,4-5H,3H2 INChIKey=CGKPQMCLTLUAOW-UHFFFAOYSA-N
MP2/CEP-121G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2736 |
1.0553 |
0.6832 |
|
0.5398 |
-0.5001 |
1.0553 |
| C2 |
-0.2736 |
1.0553 |
-0.6832 |
|
-0.7358 |
-0.0107 |
1.0553 |
| C3 |
-0.2736 |
-0.4664 |
0.7683 |
|
0.6193 |
-0.5306 |
-0.4664 |
| C4 |
-0.2736 |
-0.4664 |
-0.7683 |
|
-0.8153 |
0.0198 |
-0.4664 |
| C5 |
0.9392 |
-1.0021 |
0.0000 |
|
0.3364 |
0.8769 |
-1.0021 |
| H6 |
-0.1181 |
1.8273 |
1.4355 |
|
1.2980 |
-0.6244 |
1.8273 |
| H7 |
-0.1181 |
1.8273 |
-1.4355 |
|
-1.3826 |
0.4039 |
1.8273 |
| H8 |
-0.8772 |
-1.1004 |
1.4113 |
|
1.0035 |
-1.3245 |
-1.1004 |
| H9 |
-0.8772 |
-1.1004 |
-1.4113 |
|
-1.6319 |
-0.3135 |
-1.1004 |
| H10 |
1.8608 |
-0.4212 |
0.0000 |
|
0.6665 |
1.7374 |
-0.4212 |
| H11 |
1.0603 |
-2.0871 |
0.0000 |
|
0.3798 |
0.9900 |
-2.0871 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.3663 |
1.5241 |
2.1029 |
2.4840 |
1.0891 |
2.2603 |
2.3540 |
3.0656 |
2.6837 |
3.4814 |
| C2 |
1.3663 |
| 2.1029 |
1.5241 |
2.4840 |
2.2603 |
1.0891 |
3.0656 |
2.3540 |
2.6837 |
3.4814 |
| C3 |
1.5241 |
2.1029 |
|
1.5366 |
1.5324 |
2.3938 |
3.1846 |
1.0862 |
2.3488 |
2.2689 |
2.2352 |
| C4 |
2.1029 |
1.5241 |
1.5366 |
|
1.5324 |
3.1846 |
2.3938 |
2.3488 |
1.0862 |
2.2689 |
2.2352 |
| C5 |
2.4840 |
2.4840 |
1.5324 |
1.5324 |
| 3.3442 |
3.3442 |
2.3024 |
2.3024 |
1.0894 |
1.0917 |
| H6 |
1.0891 |
2.2603 |
2.3938 |
3.1846 |
3.3442 |
| 2.8711 |
3.0245 |
4.1535 |
3.3215 |
4.3326 |
| H7 |
2.2603 |
1.0891 |
3.1846 |
2.3938 |
3.3442 |
2.8711 |
| 4.1535 |
3.0245 |
3.3215 |
4.3326 |
| H8 |
2.3540 |
3.0656 |
1.0862 |
2.3488 |
2.3024 |
3.0245 |
4.1535 |
| 2.8226 |
3.1543 |
2.5922 |
| H9 |
3.0656 |
2.3540 |
2.3488 |
1.0862 |
2.3024 |
4.1535 |
3.0245 |
2.8226 |
| 3.1543 |
2.5922 |
| H10 |
2.6837 |
2.6837 |
2.2689 |
2.2689 |
1.0894 |
3.3215 |
3.3215 |
3.1543 |
3.1543 |
| 1.8482 |
| H11 |
3.4814 |
3.4814 |
2.2352 |
2.2352 |
1.0917 |
4.3326 |
4.3326 |
2.5922 |
2.5922 |
1.8482 |
|
Maximum atom distance is 4.3326Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
93.202 |
|
C1 |
C3 |
C4 |
86.798 |
|
C1 |
C3 |
C5 |
108.725 |
|
C2 |
C1 |
C3 |
93.202 |
|
C2 |
C4 |
C3 |
86.798 |
|
C2 |
C4 |
C5 |
108.725 |
|
C3 |
C4 |
C5 |
59.909 |
|
C3 |
C5 |
C4 |
60.182 |
|
C4 |
C3 |
C5 |
59.909 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
133.694 |
|
C1 |
C3 |
H8 |
128.013 |
|
C2 |
C1 |
H6 |
133.694 |
|
C2 |
C4 |
H9 |
128.013 |
|
C3 |
C1 |
H6 |
131.998 |
|
C3 |
C4 |
H9 |
126.301 |
|
C3 |
C5 |
H10 |
118.892 |
|
C3 |
C5 |
H11 |
115.799 |
|
C4 |
C2 |
H7 |
131.998 |
|
C4 |
C3 |
H8 |
126.301 |
|
C4 |
C5 |
H10 |
118.892 |
|
C4 |
C5 |
H11 |
115.799 |
|
C5 |
C3 |
H8 |
122.182 |
|
C5 |
C4 |
H9 |
122.182 |
|
H10 |
C5 |
H11 |
115.854 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.