|
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
mPW1PW91/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.0815 |
-0.6724 |
0.0958 |
|
-1.0791 |
-0.6724 |
0.1197 |
| C2 |
-1.0817 |
0.6723 |
0.0958 |
|
-1.0793 |
0.6723 |
0.1197 |
| C3 |
0.3472 |
-0.7592 |
-0.4050 |
|
0.3382 |
-0.7592 |
-0.4126 |
| C4 |
0.3472 |
0.7594 |
-0.4047 |
|
0.3382 |
0.7594 |
-0.4123 |
| C5 |
1.2543 |
-0.0001 |
0.5404 |
|
1.2659 |
-0.0001 |
0.5125 |
| H6 |
-1.7687 |
-1.4279 |
0.4802 |
|
-1.7577 |
-1.4279 |
0.5193 |
| H7 |
-1.7691 |
1.4276 |
0.4803 |
|
-1.7580 |
1.4276 |
0.5193 |
| H8 |
0.7366 |
-1.4007 |
-1.1947 |
|
0.7100 |
-1.4007 |
-1.2106 |
| H9 |
0.7366 |
1.4013 |
-1.1941 |
|
0.7100 |
1.4012 |
-1.2101 |
| H10 |
1.0322 |
-0.0003 |
1.6107 |
|
1.0676 |
-0.0003 |
1.5875 |
| H11 |
2.3188 |
-0.0000 |
0.2842 |
|
2.3245 |
-0.0000 |
0.2328 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.3448 |
1.5165 |
2.0837 |
2.4710 |
1.0913 |
2.2429 |
2.3455 |
3.0446 |
2.6860 |
3.4713 |
| C2 |
1.3448 |
| 2.0837 |
1.5165 |
2.4711 |
2.2430 |
1.0912 |
3.0445 |
2.3454 |
2.6863 |
3.4714 |
| C3 |
1.5165 |
2.0837 |
|
1.5186 |
1.5142 |
2.3892 |
3.1693 |
1.0893 |
2.3327 |
2.2601 |
2.2222 |
| C4 |
2.0837 |
1.5165 |
1.5186 |
|
1.5142 |
3.1694 |
2.3892 |
2.3327 |
1.0893 |
2.2602 |
2.2223 |
| C5 |
2.4710 |
2.4711 |
1.5142 |
1.5142 |
| 3.3438 |
3.3440 |
2.2891 |
2.2891 |
1.0931 |
1.0949 |
| H6 |
1.0913 |
2.2430 |
2.3892 |
3.1694 |
3.3438 |
| 2.8555 |
3.0138 |
4.1333 |
3.3408 |
4.3342 |
| H7 |
2.2429 |
1.0912 |
3.1693 |
2.3892 |
3.3440 |
2.8555 |
| 4.1332 |
3.0137 |
3.3413 |
4.3344 |
| H8 |
2.3455 |
3.0445 |
1.0893 |
2.3327 |
2.2891 |
3.0138 |
4.1332 |
| 2.8020 |
3.1493 |
2.5792 |
| H9 |
3.0446 |
2.3454 |
2.3327 |
1.0893 |
2.2891 |
4.1333 |
3.0137 |
2.8020 |
| 3.1494 |
2.5792 |
| H10 |
2.6860 |
2.6863 |
2.2601 |
2.2602 |
1.0931 |
3.3408 |
3.3413 |
3.1493 |
3.1494 |
| 1.8479 |
| H11 |
3.4713 |
3.4714 |
2.2222 |
2.2223 |
1.0949 |
4.3342 |
4.3344 |
2.5792 |
2.5792 |
1.8479 |
|
Maximum atom distance is 4.3344Å
between atoms H7 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
93.287 |
|
C1 |
C3 |
C4 |
86.716 |
|
C1 |
C3 |
C5 |
109.238 |
|
C2 |
C1 |
C3 |
93.285 |
|
C2 |
C4 |
C3 |
86.713 |
|
C2 |
C4 |
C5 |
109.246 |
|
C3 |
C4 |
C5 |
59.904 |
|
C3 |
C5 |
C4 |
60.191 |
|
C4 |
C3 |
C5 |
59.905 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
133.804 |
|
C1 |
C3 |
H8 |
127.578 |
|
C2 |
C1 |
H6 |
133.807 |
|
C2 |
C4 |
H9 |
127.574 |
|
C3 |
C1 |
H6 |
132.074 |
|
C3 |
C4 |
H9 |
126.090 |
|
C3 |
C5 |
H10 |
119.311 |
|
C3 |
C5 |
H11 |
115.869 |
|
C4 |
C2 |
H7 |
132.072 |
|
C4 |
C3 |
H8 |
126.091 |
|
C4 |
C5 |
H10 |
119.312 |
|
C4 |
C5 |
H11 |
115.870 |
|
C5 |
C3 |
H8 |
122.256 |
|
C5 |
C4 |
H9 |
122.254 |
|
H10 |
C5 |
H11 |
115.254 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.