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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2678 |
1.0570 |
0.6749 |
|
1.0839 |
0.6749 |
0.1194 |
| C2 |
-0.2678 |
1.0570 |
-0.6749 |
|
1.0839 |
-0.6749 |
0.1194 |
| C3 |
-0.2678 |
-0.4624 |
0.7610 |
|
-0.3393 |
0.7610 |
-0.4128 |
| C4 |
-0.2678 |
-0.4624 |
-0.7610 |
|
-0.3393 |
-0.7610 |
-0.4128 |
| C5 |
0.9236 |
-1.0109 |
0.0000 |
|
-1.2704 |
0.0000 |
0.5110 |
| H6 |
-0.1189 |
1.8273 |
1.4288 |
|
1.7532 |
1.4288 |
0.5287 |
| H7 |
-0.1189 |
1.8273 |
-1.4288 |
|
1.7532 |
-1.4288 |
0.5287 |
| H8 |
-0.8858 |
-1.0834 |
1.4038 |
|
-0.7045 |
1.4038 |
-1.2092 |
| H9 |
-0.8858 |
-1.0834 |
-1.4038 |
|
-0.7045 |
-1.4038 |
-1.2092 |
| H10 |
1.8638 |
-0.4599 |
0.0000 |
|
-1.0836 |
0.0000 |
1.5847 |
| H11 |
1.0310 |
-2.0975 |
0.0000 |
|
-2.3257 |
0.0000 |
0.2310 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.3499 |
1.5219 |
2.0906 |
2.4802 |
1.0880 |
2.2453 |
2.3440 |
3.0470 |
2.7019 |
3.4775 |
| C2 |
1.3499 |
| 2.0906 |
1.5219 |
2.4802 |
2.2453 |
1.0880 |
3.0470 |
2.3440 |
2.7019 |
3.4775 |
| C3 |
1.5219 |
2.0906 |
|
1.5220 |
1.5164 |
2.3897 |
3.1718 |
1.0866 |
2.3353 |
2.2634 |
2.2225 |
| C4 |
2.0906 |
1.5219 |
1.5220 |
|
1.5164 |
3.1718 |
2.3897 |
2.3353 |
1.0866 |
2.2634 |
2.2225 |
| C5 |
2.4802 |
2.4802 |
1.5164 |
1.5164 |
| 3.3442 |
3.3442 |
2.2913 |
2.2913 |
1.0897 |
1.0919 |
| H6 |
1.0880 |
2.2453 |
2.3897 |
3.1718 |
3.3442 |
| 2.8576 |
3.0101 |
4.1332 |
3.3472 |
4.3321 |
| H7 |
2.2453 |
1.0880 |
3.1718 |
2.3897 |
3.3442 |
2.8576 |
| 4.1332 |
3.0101 |
3.3472 |
4.3321 |
| H8 |
2.3440 |
3.0470 |
1.0866 |
2.3353 |
2.2913 |
3.0101 |
4.1332 |
| 2.8076 |
3.1495 |
2.5832 |
| H9 |
3.0470 |
2.3440 |
2.3353 |
1.0866 |
2.2913 |
4.1332 |
3.0101 |
2.8076 |
| 3.1495 |
2.5832 |
| H10 |
2.7019 |
2.7019 |
2.2634 |
2.2634 |
1.0897 |
3.3472 |
3.3472 |
3.1495 |
3.1495 |
| 1.8373 |
| H11 |
3.4775 |
3.4775 |
2.2225 |
2.2225 |
1.0919 |
4.3321 |
4.3321 |
2.5832 |
2.5832 |
1.8373 |
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Maximum atom distance is 4.3321Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
93.241 |
|
C1 |
C3 |
C4 |
86.759 |
|
C1 |
C3 |
C5 |
109.434 |
|
C2 |
C1 |
C3 |
93.241 |
|
C2 |
C4 |
C3 |
86.759 |
|
C2 |
C4 |
C5 |
109.434 |
|
C3 |
C4 |
C5 |
59.878 |
|
C3 |
C5 |
C4 |
60.245 |
|
C4 |
C3 |
C5 |
59.878 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
133.859 |
|
C1 |
C3 |
H8 |
127.156 |
|
C2 |
C1 |
H6 |
133.859 |
|
C2 |
C4 |
H9 |
127.156 |
|
C3 |
C1 |
H6 |
131.884 |
|
C3 |
C4 |
H9 |
126.269 |
|
C3 |
C5 |
H10 |
119.669 |
|
C3 |
C5 |
H11 |
115.922 |
|
C4 |
C2 |
H7 |
131.884 |
|
C4 |
C3 |
H8 |
126.269 |
|
C4 |
C5 |
H10 |
119.669 |
|
C4 |
C5 |
H11 |
115.922 |
|
C5 |
C3 |
H8 |
122.484 |
|
C5 |
C4 |
H9 |
122.484 |
|
H10 |
C5 |
H11 |
114.734 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.