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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 C6H10 (Bicyclo[3.1.0]hexane)
1A' CS
1910171554
InChI=1S/C6H10/c1-2-5-4-6(5)3-1/h5-6H,1-4H2 INChIKey=JAPMJSVZDUYFKL-UHFFFAOYSA-N
wB97X-D/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1686 |
1.4485 |
0.0000 |
|
0.0282 |
-0.1662 |
1.4485 |
| C2 |
-0.9197 |
-1.3014 |
0.0000 |
|
0.1541 |
-0.9067 |
-1.3014 |
| C3 |
0.2846 |
0.6308 |
1.2207 |
|
1.1557 |
0.4851 |
0.6308 |
| C4 |
0.2846 |
0.6308 |
-1.2207 |
|
-1.2511 |
0.0761 |
0.6308 |
| C5 |
0.2846 |
-0.8114 |
0.7530 |
|
0.6947 |
0.4067 |
-0.8114 |
| C6 |
0.2846 |
-0.8114 |
-0.7530 |
|
-0.7900 |
0.1544 |
-0.8114 |
| H7 |
-1.0960 |
-2.3674 |
0.0000 |
|
0.1836 |
-1.0806 |
-2.3674 |
| H8 |
-1.8237 |
-0.7071 |
0.0000 |
|
0.3055 |
-1.7979 |
-0.7071 |
| H9 |
-1.2536 |
1.5494 |
0.0000 |
|
0.2100 |
-1.2359 |
1.5494 |
| H10 |
0.2393 |
2.4580 |
0.0000 |
|
-0.0401 |
0.2359 |
2.4580 |
| H11 |
-0.3500 |
0.8026 |
2.0913 |
|
2.1204 |
0.0053 |
0.8026 |
| H12 |
-0.3500 |
0.8026 |
-2.0913 |
|
-2.0031 |
-0.6954 |
0.8026 |
| H13 |
1.3033 |
0.9092 |
-1.4990 |
|
-1.6962 |
1.0338 |
0.9092 |
| H14 |
1.3033 |
0.9092 |
1.4990 |
|
1.2595 |
1.5360 |
0.9092 |
| H15 |
0.8630 |
-1.5359 |
1.3083 |
|
1.1452 |
1.0700 |
-1.5359 |
| H16 |
0.8630 |
-1.5359 |
-1.3083 |
|
-1.4344 |
0.6316 |
-1.5359 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
| 2.8506 |
1.5375 |
1.5375 |
2.4248 |
2.4248 |
3.9269 |
2.7177 |
1.0897 |
1.0889 |
2.1963 |
2.1963 |
2.1689 |
2.1689 |
3.4179 |
3.4179 |
| C2 |
2.8506 |
| 2.5834 |
2.5834 |
1.5025 |
1.5025 |
1.0805 |
1.0818 |
2.8703 |
3.9340 |
3.0207 |
3.0207 |
3.4749 |
3.4749 |
2.2236 |
2.2236 |
| C3 |
1.5375 |
2.5834 |
| 2.4413 |
1.5162 |
2.4445 |
3.5193 |
2.7794 |
2.1679 |
2.1979 |
1.0910 |
3.3766 |
2.9175 |
1.0921 |
2.2443 |
3.3800 |
| C4 |
1.5375 |
2.5834 |
2.4413 |
| 2.4445 |
1.5162 |
3.5193 |
2.7794 |
2.1679 |
2.1979 |
3.3766 |
1.0910 |
1.0921 |
2.9175 |
3.3800 |
2.2443 |
| C5 |
2.4248 |
1.5025 |
1.5162 |
2.4445 |
|
1.5060 |
2.2123 |
2.2412 |
2.9166 |
3.3554 |
2.1906 |
3.3313 |
3.0116 |
2.1342 |
1.0806 |
2.2601 |
| C6 |
2.4248 |
1.5025 |
2.4445 |
1.5162 |
1.5060 |
| 2.2123 |
2.2412 |
2.9166 |
3.3554 |
3.3313 |
2.1906 |
2.1342 |
3.0116 |
2.2601 |
1.0806 |
| H7 |
3.9269 |
1.0805 |
3.5193 |
3.5193 |
2.2123 |
2.2123 |
| 1.8127 |
3.9200 |
5.0068 |
3.8702 |
3.8702 |
4.3289 |
4.3289 |
2.4982 |
2.4982 |
| H8 |
2.7177 |
1.0818 |
2.7794 |
2.7794 |
2.2412 |
2.2412 |
1.8127 |
| 2.3275 |
3.7781 |
2.9706 |
2.9706 |
3.8259 |
3.8259 |
3.1011 |
3.1011 |
| H9 |
1.0897 |
2.8703 |
2.1679 |
2.1679 |
2.9166 |
2.9166 |
3.9200 |
2.3275 |
| 1.7477 |
2.3975 |
2.3975 |
3.0323 |
3.0323 |
3.9637 |
3.9637 |
| H10 |
1.0889 |
3.9340 |
2.1979 |
2.1979 |
3.3554 |
3.3554 |
5.0068 |
3.7781 |
1.7477 |
| 2.7315 |
2.7315 |
2.4037 |
2.4037 |
4.2487 |
4.2487 |
| H11 |
2.1963 |
3.0207 |
1.0910 |
3.3766 |
2.1906 |
3.3313 |
3.8702 |
2.9706 |
2.3975 |
2.7315 |
| 4.1826 |
3.9541 |
1.7594 |
2.7482 |
4.3008 |
| H12 |
2.1963 |
3.0207 |
3.3766 |
1.0910 |
3.3313 |
2.1906 |
3.8702 |
2.9706 |
2.3975 |
2.7315 |
4.1826 |
| 1.7594 |
3.9541 |
4.3008 |
2.7482 |
| H13 |
2.1689 |
3.4749 |
2.9175 |
1.0921 |
3.0116 |
2.1342 |
4.3289 |
3.8259 |
3.0323 |
2.4037 |
3.9541 |
1.7594 |
| 2.9980 |
3.7487 |
2.4917 |
| H14 |
2.1689 |
3.4749 |
1.0921 |
2.9175 |
2.1342 |
3.0116 |
4.3289 |
3.8259 |
3.0323 |
2.4037 |
1.7594 |
3.9541 |
2.9980 |
| 2.4917 |
3.7487 |
| H15 |
3.4179 |
2.2236 |
2.2443 |
3.3800 |
1.0806 |
2.2601 |
2.4982 |
3.1011 |
3.9637 |
4.2487 |
2.7482 |
4.3008 |
3.7487 |
2.4917 |
| 2.6165 |
| H16 |
3.4179 |
2.2236 |
3.3800 |
2.2443 |
2.2601 |
1.0806 |
2.4982 |
3.1011 |
3.9637 |
4.2487 |
4.3008 |
2.7482 |
2.4917 |
3.7487 |
2.6165 |
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Maximum atom distance is 5.0068Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
105.128 |
|
C1 |
C4 |
C6 |
105.128 |
|
C2 |
C5 |
C3 |
117.696 |
|
C2 |
C5 |
C6 |
59.922 |
|
C2 |
C6 |
C4 |
117.696 |
|
C2 |
C6 |
C5 |
59.922 |
|
C3 |
C1 |
C4 |
105.109 |
|
C3 |
C5 |
C6 |
107.965 |
|
C4 |
C6 |
C5 |
107.965 |
|
C5 |
C2 |
C6 |
60.157 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
112.236 |
|
C1 |
C3 |
H14 |
109.985 |
|
C1 |
C4 |
H12 |
112.236 |
|
C1 |
C4 |
H13 |
109.985 |
|
C2 |
C5 |
H15 |
117.901 |
|
C2 |
C6 |
H16 |
117.901 |
|
C3 |
C1 |
H9 |
110.046 |
|
C3 |
C1 |
H10 |
112.497 |
|
C3 |
C5 |
H15 |
118.635 |
|
C4 |
C1 |
H9 |
110.046 |
|
C4 |
C1 |
H10 |
112.497 |
|
C4 |
C6 |
H16 |
118.635 |
|
C5 |
C2 |
H7 |
116.908 |
|
C5 |
C2 |
H8 |
119.385 |
|
C5 |
C3 |
H11 |
113.321 |
|
C5 |
C3 |
H14 |
108.727 |
|
C5 |
C6 |
H16 |
120.921 |
|
C6 |
C2 |
H7 |
116.908 |
|
C6 |
C2 |
H8 |
119.385 |
|
C6 |
C4 |
H12 |
113.321 |
|
C6 |
C4 |
H13 |
108.727 |
|
C6 |
C5 |
H15 |
120.921 |
|
H7 |
C2 |
H8 |
113.924 |
|
H9 |
C1 |
H10 |
106.683 |
|
H11 |
C3 |
H14 |
107.401 |
|
H12 |
C4 |
H13 |
107.401 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.