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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
QCISD/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1804 |
1.4499 |
0.0000 |
|
1.4005 |
0.0000 |
-0.4164 |
| C2 |
-0.9297 |
-1.2997 |
0.0000 |
|
-1.4349 |
0.0000 |
-0.7033 |
| C3 |
0.2914 |
0.6351 |
1.2341 |
|
0.6744 |
1.2341 |
0.1830 |
| C4 |
0.2914 |
0.6351 |
-1.2341 |
|
0.6744 |
-1.2341 |
0.1830 |
| C5 |
0.2914 |
-0.8180 |
0.7595 |
|
-0.7590 |
0.7595 |
0.4219 |
| C6 |
0.2914 |
-0.8180 |
-0.7595 |
|
-0.7590 |
-0.7595 |
0.4219 |
| H7 |
-1.1185 |
-2.3795 |
0.0000 |
|
-2.5311 |
0.0000 |
-0.7120 |
| H8 |
-1.8415 |
-0.6882 |
0.0000 |
|
-0.9816 |
0.0000 |
-1.7033 |
| H9 |
-1.2828 |
1.5386 |
0.0000 |
|
1.3068 |
0.0000 |
-1.5183 |
| H10 |
0.2227 |
2.4782 |
0.0000 |
|
2.4810 |
0.0000 |
-0.1879 |
| H11 |
-0.3552 |
0.8036 |
2.1158 |
|
0.7342 |
2.1158 |
-0.4825 |
| H12 |
-0.3552 |
0.8036 |
-2.1158 |
|
0.7342 |
-2.1158 |
-0.4825 |
| H13 |
1.3226 |
0.9232 |
-1.5177 |
|
1.1281 |
-1.5177 |
1.1528 |
| H14 |
1.3226 |
0.9232 |
1.5177 |
|
1.1281 |
1.5177 |
1.1528 |
| H15 |
0.8762 |
-1.5544 |
1.3234 |
|
-1.3892 |
1.3234 |
1.1199 |
| H16 |
0.8762 |
-1.5544 |
-1.3234 |
|
-1.3892 |
-1.3234 |
1.1199 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
| 2.8499 |
1.5523 |
1.5523 |
2.4379 |
2.4379 |
3.9427 |
2.7075 |
1.1059 |
1.1044 |
2.2192 |
2.2192 |
2.1999 |
2.1999 |
3.4488 |
3.4488 |
| C2 |
2.8499 |
| 2.5996 |
2.5996 |
1.5166 |
1.5166 |
1.0962 |
1.0979 |
2.8602 |
3.9497 |
3.0382 |
3.0382 |
3.5096 |
3.5096 |
2.2534 |
2.2534 |
| C3 |
1.5523 |
2.5996 |
| 2.4682 |
1.5287 |
2.4670 |
3.5495 |
2.7970 |
2.1948 |
2.2191 |
1.1063 |
3.4159 |
2.9527 |
1.1075 |
2.2681 |
3.4172 |
| C4 |
1.5523 |
2.5996 |
2.4682 |
| 2.4670 |
1.5287 |
3.5495 |
2.7970 |
2.1948 |
2.2191 |
3.4159 |
1.1063 |
1.1075 |
2.9527 |
3.4172 |
2.2681 |
| C5 |
2.4379 |
1.5166 |
1.5287 |
2.4670 |
|
1.5191 |
2.2367 |
2.2678 |
2.9341 |
3.3833 |
2.2107 |
3.3638 |
3.0464 |
2.1610 |
1.0965 |
2.2854 |
| C6 |
2.4379 |
1.5166 |
2.4670 |
1.5287 |
1.5191 |
| 2.2367 |
2.2678 |
2.9341 |
3.3833 |
3.3638 |
2.2107 |
2.1610 |
3.0464 |
2.2854 |
1.0965 |
| H7 |
3.9427 |
1.0962 |
3.5495 |
3.5495 |
2.2367 |
2.2367 |
| 1.8394 |
3.9216 |
5.0394 |
3.8976 |
3.8976 |
4.3783 |
4.3783 |
2.5321 |
2.5321 |
| H8 |
2.7075 |
1.0979 |
2.7970 |
2.7970 |
2.2678 |
2.2678 |
1.8394 |
| 2.2958 |
3.7797 |
2.9851 |
2.9851 |
3.8615 |
3.8615 |
3.1445 |
3.1445 |
| H9 |
1.1059 |
2.8602 |
2.1948 |
2.1948 |
2.9341 |
2.9341 |
3.9216 |
2.2958 |
| 1.7745 |
2.4243 |
2.4243 |
3.0773 |
3.0773 |
3.9975 |
3.9975 |
| H10 |
1.1044 |
3.9497 |
2.2191 |
2.2191 |
3.3833 |
3.3833 |
5.0394 |
3.7797 |
1.7745 |
| 2.7595 |
2.7595 |
2.4354 |
2.4354 |
4.2942 |
4.2942 |
| H11 |
2.2192 |
3.0382 |
1.1063 |
3.4159 |
2.2107 |
3.3638 |
3.8976 |
2.9851 |
2.4243 |
2.7595 |
| 4.2316 |
4.0039 |
1.7852 |
2.7757 |
4.3480 |
| H12 |
2.2192 |
3.0382 |
3.4159 |
1.1063 |
3.3638 |
2.2107 |
3.8976 |
2.9851 |
2.4243 |
2.7595 |
4.2316 |
| 1.7852 |
4.0039 |
4.3480 |
2.7757 |
| H13 |
2.1999 |
3.5096 |
2.9527 |
1.1075 |
3.0464 |
2.1610 |
4.3783 |
3.8615 |
3.0773 |
2.4354 |
4.0039 |
1.7852 |
| 3.0353 |
3.7960 |
2.5249 |
| H14 |
2.1999 |
3.5096 |
1.1075 |
2.9527 |
2.1610 |
3.0464 |
4.3783 |
3.8615 |
3.0773 |
2.4354 |
1.7852 |
4.0039 |
3.0353 |
| 2.5249 |
3.7960 |
| H15 |
3.4488 |
2.2534 |
2.2681 |
3.4172 |
1.0965 |
2.2854 |
2.5321 |
3.1445 |
3.9975 |
4.2942 |
2.7757 |
4.3480 |
3.7960 |
2.5249 |
| 2.6468 |
| H16 |
3.4488 |
2.2534 |
3.4172 |
2.2681 |
2.2854 |
1.0965 |
2.5321 |
3.1445 |
3.9975 |
4.2942 |
4.3480 |
2.7757 |
2.5249 |
3.7960 |
2.6468 |
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Maximum atom distance is 5.0394Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
104.605 |
|
C1 |
C4 |
C6 |
104.605 |
|
C2 |
C5 |
C3 |
117.219 |
|
C2 |
C5 |
C6 |
59.945 |
|
C2 |
C6 |
C4 |
117.219 |
|
C2 |
C6 |
C5 |
59.945 |
|
C3 |
C1 |
C4 |
105.318 |
|
C3 |
C5 |
C6 |
108.086 |
|
C4 |
C6 |
C5 |
108.086 |
|
C5 |
C2 |
C6 |
60.109 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
112.090 |
|
C1 |
C3 |
H14 |
110.491 |
|
C1 |
C4 |
H12 |
112.090 |
|
C1 |
C4 |
H13 |
110.491 |
|
C2 |
C5 |
H15 |
118.276 |
|
C2 |
C6 |
H16 |
118.276 |
|
C3 |
C1 |
H9 |
110.188 |
|
C3 |
C1 |
H10 |
112.194 |
|
C3 |
C5 |
H15 |
118.605 |
|
C4 |
C1 |
H9 |
110.188 |
|
C4 |
C1 |
H10 |
112.194 |
|
C4 |
C6 |
H16 |
118.605 |
|
C5 |
C2 |
H7 |
116.843 |
|
C5 |
C2 |
H8 |
119.458 |
|
C5 |
C3 |
H11 |
113.089 |
|
C5 |
C3 |
H14 |
109.068 |
|
C5 |
C6 |
H16 |
120.948 |
|
C6 |
C2 |
H7 |
116.843 |
|
C6 |
C2 |
H8 |
119.458 |
|
C6 |
C4 |
H12 |
113.089 |
|
C6 |
C4 |
H13 |
109.068 |
|
C6 |
C5 |
H15 |
120.948 |
|
H7 |
C2 |
H8 |
113.931 |
|
H9 |
C1 |
H10 |
106.804 |
|
H11 |
C3 |
H14 |
107.488 |
|
H12 |
C4 |
H13 |
107.488 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.