|
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
B3LYP/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2663 |
1.0552 |
0.6692 |
|
0.5315 |
-0.4860 |
1.0552 |
| C2 |
-0.2663 |
1.0552 |
-0.6692 |
|
-0.7201 |
-0.0121 |
1.0552 |
| C3 |
-0.2663 |
-0.4604 |
0.7604 |
|
0.6168 |
-0.5183 |
-0.4604 |
| C4 |
-0.2663 |
-0.4604 |
-0.7604 |
|
-0.8054 |
0.0201 |
-0.4604 |
| C5 |
0.9229 |
-1.0119 |
0.0000 |
|
0.3268 |
0.8631 |
-1.0119 |
| H6 |
-0.1356 |
1.8240 |
1.4184 |
|
1.2785 |
-0.6291 |
1.8240 |
| H7 |
-0.1356 |
1.8240 |
-1.4184 |
|
-1.3745 |
0.3753 |
1.8240 |
| H8 |
-0.8790 |
-1.0791 |
1.3987 |
|
0.9968 |
-1.3172 |
-1.0791 |
| H9 |
-0.8790 |
-1.0791 |
-1.3987 |
|
-1.6193 |
-0.3268 |
-1.0791 |
| H10 |
1.8573 |
-0.4635 |
0.0000 |
|
0.6576 |
1.7370 |
-0.4635 |
| H11 |
1.0265 |
-2.0924 |
0.0000 |
|
0.3635 |
0.9600 |
-2.0924 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.3383 |
1.5183 |
2.0834 |
2.4769 |
1.0814 |
2.2284 |
2.3372 |
3.0342 |
2.6952 |
3.4679 |
| C2 |
1.3383 |
| 2.0834 |
1.5183 |
2.4769 |
2.2284 |
1.0814 |
3.0342 |
2.3372 |
2.6952 |
3.4679 |
| C3 |
1.5183 |
2.0834 |
|
1.5207 |
1.5154 |
2.3808 |
3.1595 |
1.0796 |
2.3280 |
2.2557 |
2.2165 |
| C4 |
2.0834 |
1.5183 |
1.5207 |
|
1.5154 |
3.1595 |
2.3808 |
2.3280 |
1.0796 |
2.2557 |
2.2165 |
| C5 |
2.4769 |
2.4769 |
1.5154 |
1.5154 |
| 3.3428 |
3.3428 |
2.2820 |
2.2820 |
1.0835 |
1.0854 |
| H6 |
1.0814 |
2.2284 |
2.3808 |
3.1595 |
3.3428 |
| 2.8367 |
2.9968 |
4.1129 |
3.3491 |
4.3244 |
| H7 |
2.2284 |
1.0814 |
3.1595 |
2.3808 |
3.3428 |
2.8367 |
| 4.1129 |
2.9968 |
3.3491 |
4.3244 |
| H8 |
2.3372 |
3.0342 |
1.0796 |
2.3280 |
2.2820 |
2.9968 |
4.1129 |
| 2.7973 |
3.1341 |
2.5717 |
| H9 |
3.0342 |
2.3372 |
2.3280 |
1.0796 |
2.2820 |
4.1129 |
2.9968 |
2.7973 |
| 3.1341 |
2.5717 |
| H10 |
2.6952 |
2.6952 |
2.2557 |
2.2557 |
1.0835 |
3.3491 |
3.3491 |
3.1341 |
3.1341 |
| 1.8285 |
| H11 |
3.4679 |
3.4679 |
2.2165 |
2.2165 |
1.0854 |
4.3244 |
4.3244 |
2.5717 |
2.5717 |
1.8285 |
|
Maximum atom distance is 4.3244Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
93.444 |
|
C1 |
C3 |
C4 |
86.556 |
|
C1 |
C3 |
C5 |
109.460 |
|
C2 |
C1 |
C3 |
93.444 |
|
C2 |
C4 |
C3 |
86.556 |
|
C2 |
C4 |
C5 |
109.460 |
|
C3 |
C4 |
C5 |
59.885 |
|
C3 |
C5 |
C4 |
60.231 |
|
C4 |
C3 |
C5 |
59.885 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
133.853 |
|
C1 |
C3 |
H8 |
127.414 |
|
C2 |
C1 |
H6 |
133.853 |
|
C2 |
C4 |
H9 |
127.414 |
|
C3 |
C1 |
H6 |
131.915 |
|
C3 |
C4 |
H9 |
126.244 |
|
C3 |
C5 |
H10 |
119.510 |
|
C3 |
C5 |
H11 |
115.927 |
|
C4 |
C2 |
H7 |
131.915 |
|
C4 |
C3 |
H8 |
126.244 |
|
C4 |
C5 |
H10 |
119.510 |
|
C4 |
C5 |
H11 |
115.927 |
|
C5 |
C3 |
H8 |
122.234 |
|
C5 |
C4 |
H9 |
122.234 |
|
H10 |
C5 |
H11 |
114.928 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.