|
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
B97D3/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.2680 |
1.0601 |
0.6750 |
|
0.5386 |
-0.4872 |
1.0601 |
C2 |
-0.2680 |
1.0601 |
-0.6750 |
|
-0.7261 |
-0.0150 |
1.0601 |
C3 |
-0.2680 |
-0.4622 |
0.7631 |
|
0.6212 |
-0.5180 |
-0.4622 |
C4 |
-0.2680 |
-0.4622 |
-0.7631 |
|
-0.8087 |
0.0159 |
-0.4622 |
C5 |
0.9257 |
-1.0161 |
0.0000 |
|
0.3238 |
0.8672 |
-1.0161 |
H6 |
-0.1199 |
1.8309 |
1.4289 |
|
1.2967 |
-0.6122 |
1.8309 |
H7 |
-0.1199 |
1.8309 |
-1.4289 |
|
-1.3806 |
0.3875 |
1.8309 |
H8 |
-0.8882 |
-1.0880 |
1.3980 |
|
0.9990 |
-1.3211 |
-1.0880 |
H9 |
-0.8882 |
-1.0880 |
-1.3980 |
|
-1.6203 |
-0.3430 |
-1.0880 |
H10 |
1.8640 |
-0.4611 |
0.0000 |
|
0.6520 |
1.7462 |
-0.4611 |
H11 |
1.0299 |
-2.1032 |
0.0000 |
|
0.3603 |
0.9649 |
-2.1032 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
C1 |
|
1.3500 |
1.5249 |
2.0942 |
2.4882 |
1.0883 |
2.2455 |
2.3498 |
3.0490 |
2.7047 |
3.4852 |
C2 |
1.3500 |
| 2.0942 |
1.5249 |
2.4882 |
2.2455 |
1.0883 |
3.0490 |
2.3498 |
2.7047 |
3.4852 |
C3 |
1.5249 |
2.0942 |
|
1.5263 |
1.5212 |
2.3924 |
3.1758 |
1.0859 |
2.3338 |
2.2645 |
2.2271 |
C4 |
2.0942 |
1.5249 |
1.5263 |
|
1.5212 |
3.1758 |
2.3924 |
2.3338 |
1.0859 |
2.2645 |
2.2271 |
C5 |
2.4882 |
2.4882 |
1.5212 |
1.5212 |
| 3.3527 |
3.3527 |
2.2912 |
2.2912 |
1.0902 |
1.0921 |
H6 |
1.0883 |
2.2455 |
2.3924 |
3.1758 |
3.3527 |
| 2.8578 |
3.0185 |
4.1354 |
3.3513 |
4.3407 |
H7 |
2.2455 |
1.0883 |
3.1758 |
2.3924 |
3.3527 |
2.8578 |
| 4.1354 |
3.0185 |
3.3513 |
4.3407 |
H8 |
2.3498 |
3.0490 |
1.0859 |
2.3338 |
2.2912 |
3.0185 |
4.1354 |
| 2.7960 |
3.1499 |
2.5815 |
H9 |
3.0490 |
2.3498 |
2.3338 |
1.0859 |
2.2912 |
4.1354 |
3.0185 |
2.7960 |
| 3.1499 |
2.5815 |
H10 |
2.7047 |
2.7047 |
2.2645 |
2.2645 |
1.0902 |
3.3513 |
3.3513 |
3.1499 |
3.1499 |
| 1.8418 |
H11 |
3.4852 |
3.4852 |
2.2271 |
2.2271 |
1.0921 |
4.3407 |
4.3407 |
2.5815 |
2.5815 |
1.8418 |
|
Maximum atom distance is 4.3407Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
93.287 |
|
C1 |
C3 |
C4 |
86.713 |
C1 |
C3 |
C5 |
109.669 |
|
C2 |
C1 |
C3 |
93.287 |
C2 |
C4 |
C3 |
86.713 |
|
C2 |
C4 |
C5 |
109.669 |
C3 |
C4 |
C5 |
59.897 |
|
C3 |
C5 |
C4 |
60.207 |
C4 |
C3 |
C5 |
59.897 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
133.798 |
|
C1 |
C3 |
H8 |
127.447 |
C2 |
C1 |
H6 |
133.798 |
|
C2 |
C4 |
H9 |
127.447 |
C3 |
C1 |
H6 |
131.842 |
|
C3 |
C4 |
H9 |
125.891 |
C3 |
C5 |
H10 |
119.379 |
|
C3 |
C5 |
H11 |
115.982 |
C4 |
C2 |
H7 |
131.842 |
|
C4 |
C3 |
H8 |
125.891 |
C4 |
C5 |
H10 |
119.379 |
|
C4 |
C5 |
H11 |
115.982 |
C5 |
C3 |
H8 |
122.045 |
|
C5 |
C4 |
H9 |
122.045 |
H10 |
C5 |
H11 |
115.029 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.