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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
B3LYP/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2634 |
1.0566 |
0.6679 |
|
0.5289 |
-0.4854 |
1.0566 |
| C2 |
-0.2634 |
1.0566 |
-0.6679 |
|
-0.7179 |
-0.0062 |
1.0566 |
| C3 |
-0.2634 |
-0.4655 |
0.7624 |
|
0.6171 |
-0.5193 |
-0.4655 |
| C4 |
-0.2634 |
-0.4655 |
-0.7624 |
|
-0.8061 |
0.0277 |
-0.4655 |
| C5 |
0.9237 |
-1.0099 |
0.0000 |
|
0.3314 |
0.8622 |
-1.0099 |
| H6 |
-0.1952 |
1.8125 |
1.4380 |
|
1.2722 |
-0.6981 |
1.8125 |
| H7 |
-0.1952 |
1.8125 |
-1.4380 |
|
-1.4123 |
0.3337 |
1.8125 |
| H8 |
-0.8706 |
-1.0493 |
1.4395 |
|
1.0314 |
-1.3291 |
-1.0493 |
| H9 |
-0.8706 |
-1.0493 |
-1.4395 |
|
-1.6560 |
-0.2962 |
-1.0493 |
| H10 |
1.8681 |
-0.4695 |
0.0000 |
|
0.6702 |
1.7438 |
-0.4695 |
| H11 |
1.0420 |
-2.0913 |
0.0000 |
|
0.3738 |
0.9726 |
-2.0913 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.3358 |
1.5251 |
2.0887 |
2.4750 |
1.0812 |
2.2385 |
2.3236 |
3.0405 |
2.7053 |
3.4727 |
| C2 |
1.3358 |
| 2.0887 |
1.5251 |
2.4750 |
2.2385 |
1.0812 |
3.0405 |
2.3236 |
2.7053 |
3.4727 |
| C3 |
1.5251 |
2.0887 |
|
1.5247 |
1.5122 |
2.3771 |
3.1679 |
1.0808 |
2.3575 |
2.2637 |
2.2200 |
| C4 |
2.0887 |
1.5251 |
1.5247 |
|
1.5122 |
3.1679 |
2.3771 |
2.3575 |
1.0808 |
2.2637 |
2.2200 |
| C5 |
2.4750 |
2.4750 |
1.5122 |
1.5122 |
| 3.3594 |
3.3594 |
2.3007 |
2.3007 |
1.0881 |
1.0879 |
| H6 |
1.0812 |
2.2385 |
2.3771 |
3.1679 |
3.3594 |
| 2.8760 |
2.9405 |
4.1142 |
3.3960 |
4.3403 |
| H7 |
2.2385 |
1.0812 |
3.1679 |
2.3771 |
3.3594 |
2.8760 |
| 4.1142 |
2.9405 |
3.3960 |
4.3403 |
| H8 |
2.3236 |
3.0405 |
1.0808 |
2.3575 |
2.3007 |
2.9405 |
4.1142 |
| 2.8791 |
3.1479 |
2.6108 |
| H9 |
3.0405 |
2.3236 |
2.3575 |
1.0808 |
2.3007 |
4.1142 |
2.9405 |
2.8791 |
| 3.1479 |
2.6108 |
| H10 |
2.7053 |
2.7053 |
2.2637 |
2.2637 |
1.0881 |
3.3960 |
3.3960 |
3.1479 |
3.1479 |
| 1.8201 |
| H11 |
3.4727 |
3.4727 |
2.2200 |
2.2200 |
1.0879 |
4.3403 |
4.3403 |
2.6108 |
2.6108 |
1.8201 |
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Maximum atom distance is 4.3403Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
93.551 |
|
C1 |
C3 |
C4 |
86.449 |
|
C1 |
C3 |
C5 |
109.151 |
|
C2 |
C1 |
C3 |
93.551 |
|
C2 |
C4 |
C3 |
86.449 |
|
C2 |
C4 |
C5 |
109.151 |
|
C3 |
C4 |
C5 |
59.725 |
|
C3 |
C5 |
C4 |
60.550 |
|
C4 |
C3 |
C5 |
59.725 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
135.416 |
|
C1 |
C3 |
H8 |
125.305 |
|
C2 |
C1 |
H6 |
135.416 |
|
C2 |
C4 |
H9 |
125.305 |
|
C3 |
C1 |
H6 |
130.818 |
|
C3 |
C4 |
H9 |
128.796 |
|
C3 |
C5 |
H10 |
120.172 |
|
C3 |
C5 |
H11 |
116.309 |
|
C4 |
C2 |
H7 |
130.818 |
|
C4 |
C3 |
H8 |
128.796 |
|
C4 |
C5 |
H10 |
120.172 |
|
C4 |
C5 |
H11 |
116.309 |
|
C5 |
C3 |
H8 |
124.228 |
|
C5 |
C4 |
H9 |
124.228 |
|
H10 |
C5 |
H11 |
113.534 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.