|
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
QCISD/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2701 |
1.0619 |
0.6801 |
|
0.5416 |
-0.4921 |
1.0619 |
| C2 |
-0.2701 |
1.0619 |
-0.6801 |
|
-0.7317 |
-0.0137 |
1.0619 |
| C3 |
-0.2701 |
-0.4674 |
0.7678 |
|
0.6237 |
-0.5230 |
-0.4674 |
| C4 |
-0.2701 |
-0.4674 |
-0.7678 |
|
-0.8137 |
0.0172 |
-0.4674 |
| C5 |
0.9325 |
-1.0117 |
0.0000 |
|
0.3280 |
0.8729 |
-1.0117 |
| H6 |
-0.1269 |
1.8413 |
1.4373 |
|
1.3008 |
-0.6243 |
1.8413 |
| H7 |
-0.1269 |
1.8413 |
-1.4373 |
|
-1.3901 |
0.3868 |
1.8413 |
| H8 |
-0.8856 |
-1.0976 |
1.4158 |
|
1.0138 |
-1.3271 |
-1.0976 |
| H9 |
-0.8856 |
-1.0976 |
-1.4158 |
|
-1.6368 |
-0.3310 |
-1.0976 |
| H10 |
1.8724 |
-0.4453 |
0.0000 |
|
0.6586 |
1.7527 |
-0.4453 |
| H11 |
1.0412 |
-2.1058 |
0.0000 |
|
0.3662 |
0.9746 |
-2.1058 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.3602 |
1.5318 |
2.1060 |
2.4917 |
1.0961 |
2.2608 |
2.3629 |
3.0716 |
2.7064 |
3.4952 |
| C2 |
1.3602 |
| 2.1060 |
1.5318 |
2.4917 |
2.2608 |
1.0961 |
3.0716 |
2.3629 |
2.7064 |
3.4952 |
| C3 |
1.5318 |
2.1060 |
|
1.5356 |
1.5271 |
2.4081 |
3.1958 |
1.0936 |
2.3545 |
2.2761 |
2.2346 |
| C4 |
2.1060 |
1.5318 |
1.5356 |
|
1.5271 |
3.1958 |
2.4081 |
2.3545 |
1.0936 |
2.2761 |
2.2346 |
| C5 |
2.4917 |
2.4917 |
1.5271 |
1.5271 |
| 3.3656 |
3.3656 |
2.3060 |
2.3060 |
1.0974 |
1.0995 |
| H6 |
1.0961 |
2.2608 |
2.4081 |
3.1958 |
3.3656 |
| 2.8746 |
3.0353 |
4.1657 |
3.3602 |
4.3600 |
| H7 |
2.2608 |
1.0961 |
3.1958 |
2.4081 |
3.3656 |
2.8746 |
| 4.1657 |
3.0353 |
3.3602 |
4.3600 |
| H8 |
2.3629 |
3.0716 |
1.0936 |
2.3545 |
2.3060 |
3.0353 |
4.1657 |
| 2.8316 |
3.1681 |
2.5949 |
| H9 |
3.0716 |
2.3629 |
2.3545 |
1.0936 |
2.3060 |
4.1657 |
3.0353 |
2.8316 |
| 3.1681 |
2.5949 |
| H10 |
2.7064 |
2.7064 |
2.2761 |
2.2761 |
1.0974 |
3.3602 |
3.3602 |
3.1681 |
3.1681 |
| 1.8570 |
| H11 |
3.4952 |
3.4952 |
2.2346 |
2.2346 |
1.0995 |
4.3600 |
4.3600 |
2.5949 |
2.5949 |
1.8570 |
|
Maximum atom distance is 4.3600Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
93.281 |
|
C1 |
C3 |
C4 |
86.719 |
|
C1 |
C3 |
C5 |
109.088 |
|
C2 |
C1 |
C3 |
93.281 |
|
C2 |
C4 |
C3 |
86.719 |
|
C2 |
C4 |
C5 |
109.088 |
|
C3 |
C4 |
C5 |
59.817 |
|
C3 |
C5 |
C4 |
60.367 |
|
C4 |
C3 |
C5 |
59.817 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
133.697 |
|
C1 |
C3 |
H8 |
127.534 |
|
C2 |
C1 |
H6 |
133.697 |
|
C2 |
C4 |
H9 |
127.534 |
|
C3 |
C1 |
H6 |
132.096 |
|
C3 |
C4 |
H9 |
126.339 |
|
C3 |
C5 |
H10 |
119.379 |
|
C3 |
C5 |
H11 |
115.624 |
|
C4 |
C2 |
H7 |
132.096 |
|
C4 |
C3 |
H8 |
126.339 |
|
C4 |
C5 |
H10 |
119.379 |
|
C4 |
C5 |
H11 |
115.624 |
|
C5 |
C3 |
H8 |
122.399 |
|
C5 |
C4 |
H9 |
122.399 |
|
H10 |
C5 |
H11 |
115.403 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.