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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
B1B95/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2673 |
1.0477 |
0.6689 |
|
0.5313 |
-0.4864 |
1.0477 |
| C2 |
-0.2673 |
1.0477 |
-0.6689 |
|
-0.7202 |
-0.0137 |
1.0477 |
| C3 |
-0.2673 |
-0.4608 |
0.7570 |
|
0.6137 |
-0.5176 |
-0.4608 |
| C4 |
-0.2673 |
-0.4608 |
-0.7570 |
|
-0.8026 |
0.0174 |
-0.4608 |
| C5 |
0.9225 |
-0.9983 |
0.0000 |
|
0.3260 |
0.8630 |
-0.9983 |
| H6 |
-0.1236 |
1.8170 |
1.4191 |
|
1.2838 |
-0.6171 |
1.8170 |
| H7 |
-0.1236 |
1.8170 |
-1.4191 |
|
-1.3712 |
0.3858 |
1.8170 |
| H8 |
-0.8811 |
-1.0873 |
1.3897 |
|
0.9887 |
-1.3153 |
-1.0873 |
| H9 |
-0.8811 |
-1.0873 |
-1.3897 |
|
-1.6114 |
-0.3332 |
-1.0873 |
| H10 |
1.8489 |
-0.4335 |
0.0000 |
|
0.6533 |
1.7296 |
-0.4335 |
| H11 |
1.0417 |
-2.0789 |
0.0000 |
|
0.3681 |
0.9745 |
-2.0789 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.3378 |
1.5110 |
2.0757 |
2.4594 |
1.0841 |
2.2298 |
2.3355 |
3.0286 |
2.6682 |
3.4549 |
| C2 |
1.3378 |
| 2.0757 |
1.5110 |
2.4594 |
2.2298 |
1.0841 |
3.0286 |
2.3355 |
2.6682 |
3.4549 |
| C3 |
1.5110 |
2.0757 |
|
1.5139 |
1.5091 |
2.3764 |
3.1534 |
1.0815 |
2.3189 |
2.2477 |
2.2147 |
| C4 |
2.0757 |
1.5110 |
1.5139 |
|
1.5091 |
3.1534 |
2.3764 |
2.3189 |
1.0815 |
2.2477 |
2.2147 |
| C5 |
2.4594 |
2.4594 |
1.5091 |
1.5091 |
| 3.3217 |
3.3217 |
2.2786 |
2.2786 |
1.0850 |
1.0871 |
| H6 |
1.0841 |
2.2298 |
2.3764 |
3.1534 |
3.3217 |
| 2.8381 |
3.0016 |
4.1107 |
3.3120 |
4.3069 |
| H7 |
2.2298 |
1.0841 |
3.1534 |
2.3764 |
3.3217 |
2.8381 |
| 4.1107 |
3.0016 |
3.3120 |
4.3069 |
| H8 |
2.3355 |
3.0286 |
1.0815 |
2.3189 |
2.2786 |
3.0016 |
4.1107 |
| 2.7794 |
3.1323 |
2.5713 |
| H9 |
3.0286 |
2.3355 |
2.3189 |
1.0815 |
2.2786 |
4.1107 |
3.0016 |
2.7794 |
| 3.1323 |
2.5713 |
| H10 |
2.6682 |
2.6682 |
2.2477 |
2.2477 |
1.0850 |
3.3120 |
3.3120 |
3.1323 |
3.1323 |
| 1.8327 |
| H11 |
3.4549 |
3.4549 |
2.2147 |
2.2147 |
1.0871 |
4.3069 |
4.3069 |
2.5713 |
2.5713 |
1.8327 |
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Maximum atom distance is 4.3069Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
93.341 |
|
C1 |
C3 |
C4 |
86.659 |
|
C1 |
C3 |
C5 |
109.045 |
|
C2 |
C1 |
C3 |
93.341 |
|
C2 |
C4 |
C3 |
86.659 |
|
C2 |
C4 |
C5 |
109.045 |
|
C3 |
C4 |
C5 |
59.895 |
|
C3 |
C5 |
C4 |
60.210 |
|
C4 |
C3 |
C5 |
59.895 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
133.787 |
|
C1 |
C3 |
H8 |
127.766 |
|
C2 |
C1 |
H6 |
133.787 |
|
C2 |
C4 |
H9 |
127.766 |
|
C3 |
C1 |
H6 |
131.922 |
|
C3 |
C4 |
H9 |
125.807 |
|
C3 |
C5 |
H10 |
119.193 |
|
C3 |
C5 |
H11 |
116.135 |
|
C4 |
C2 |
H7 |
131.922 |
|
C4 |
C3 |
H8 |
125.807 |
|
C4 |
C5 |
H10 |
119.193 |
|
C4 |
C5 |
H11 |
116.135 |
|
C5 |
C3 |
H8 |
122.315 |
|
C5 |
C4 |
H9 |
122.315 |
|
H10 |
C5 |
H11 |
115.072 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.