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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
MP2=FULL/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2051 |
1.4157 |
0.0000 |
|
0.0338 |
-0.2023 |
1.4157 |
| C2 |
-0.9153 |
-1.2719 |
0.0000 |
|
0.1509 |
-0.9028 |
-1.2719 |
| C3 |
0.2947 |
0.6278 |
1.2152 |
|
1.1500 |
0.4910 |
0.6278 |
| C4 |
0.2947 |
0.6278 |
-1.2152 |
|
-1.2471 |
0.0903 |
0.6278 |
| C5 |
0.2947 |
-0.8050 |
0.7505 |
|
0.6917 |
0.4144 |
-0.8050 |
| C6 |
0.2947 |
-0.8050 |
-0.7505 |
|
-0.7889 |
0.1669 |
-0.8050 |
| H7 |
-1.1082 |
-2.3303 |
0.0000 |
|
0.1827 |
-1.0930 |
-2.3303 |
| H8 |
-1.8020 |
-0.6588 |
0.0000 |
|
0.2971 |
-1.7774 |
-0.6588 |
| H9 |
-1.2900 |
1.4537 |
0.0000 |
|
0.2127 |
-1.2723 |
1.4537 |
| H10 |
0.1511 |
2.4396 |
0.0000 |
|
-0.0249 |
0.1490 |
2.4396 |
| H11 |
-0.3284 |
0.7911 |
2.0901 |
|
2.1156 |
0.0207 |
0.7911 |
| H12 |
-0.3284 |
0.7911 |
-2.0901 |
|
-2.0073 |
-0.6685 |
0.7911 |
| H13 |
1.3112 |
0.9198 |
-1.4688 |
|
-1.6649 |
1.0510 |
0.9198 |
| H14 |
1.3112 |
0.9198 |
1.4688 |
|
1.2325 |
1.5354 |
0.9198 |
| H15 |
0.8666 |
-1.5309 |
1.3016 |
|
1.1409 |
1.0694 |
-1.5309 |
| H16 |
0.8666 |
-1.5309 |
-1.3016 |
|
-1.4267 |
0.6402 |
-1.5309 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
| 2.7798 |
1.5321 |
1.5321 |
2.3968 |
2.3968 |
3.8533 |
2.6179 |
1.0855 |
1.0841 |
2.1849 |
2.1849 |
2.1685 |
2.1685 |
3.3949 |
3.3949 |
| C2 |
2.7798 |
| 2.5592 |
2.5592 |
1.4984 |
1.4984 |
1.0759 |
1.0780 |
2.7512 |
3.8616 |
2.9948 |
2.9948 |
3.4522 |
3.4522 |
2.2219 |
2.2219 |
| C3 |
1.5321 |
2.5592 |
| 2.4304 |
1.5063 |
2.4325 |
3.4922 |
2.7437 |
2.1610 |
2.1863 |
1.0865 |
3.3675 |
2.8848 |
1.0876 |
2.2348 |
3.3647 |
| C4 |
1.5321 |
2.5592 |
2.4304 |
| 2.4325 |
1.5063 |
3.4922 |
2.7437 |
2.1610 |
2.1863 |
3.3675 |
1.0865 |
1.0876 |
2.8848 |
3.3647 |
2.2348 |
| C5 |
2.3968 |
1.4984 |
1.5063 |
2.4325 |
|
1.5011 |
2.2041 |
2.2318 |
2.8595 |
3.3334 |
2.1749 |
3.3174 |
2.9890 |
2.1270 |
1.0759 |
2.2506 |
| C6 |
2.3968 |
1.4984 |
2.4325 |
1.5063 |
1.5011 |
| 2.2041 |
2.2318 |
2.8595 |
3.3334 |
3.3174 |
2.1749 |
2.1270 |
2.9890 |
2.2506 |
1.0759 |
| H7 |
3.8533 |
1.0759 |
3.4922 |
3.4922 |
2.2041 |
2.2041 |
| 1.8098 |
3.7884 |
4.9333 |
3.8367 |
3.8367 |
4.3098 |
4.3098 |
2.4967 |
2.4967 |
| H8 |
2.6179 |
1.0780 |
2.7437 |
2.7437 |
2.2318 |
2.2318 |
1.8098 |
| 2.1737 |
3.6626 |
2.9398 |
2.9398 |
3.7870 |
3.7870 |
3.0946 |
3.0946 |
| H9 |
1.0855 |
2.7512 |
2.1610 |
2.1610 |
2.8595 |
2.8595 |
3.7884 |
2.1737 |
| 1.7460 |
2.3942 |
2.3942 |
3.0345 |
3.0345 |
3.9055 |
3.9055 |
| H10 |
1.0841 |
3.8616 |
2.1863 |
2.1863 |
3.3334 |
3.3334 |
4.9333 |
3.6626 |
1.7460 |
| 2.7048 |
2.7048 |
2.4109 |
2.4109 |
4.2392 |
4.2392 |
| H11 |
2.1849 |
2.9948 |
1.0865 |
3.3675 |
2.1749 |
3.3174 |
3.8367 |
2.9398 |
2.3942 |
2.7048 |
| 4.1802 |
3.9205 |
1.7580 |
2.7279 |
4.2806 |
| H12 |
2.1849 |
2.9948 |
3.3675 |
1.0865 |
3.3174 |
2.1749 |
3.8367 |
2.9398 |
2.3942 |
2.7048 |
4.1802 |
| 1.7580 |
3.9205 |
4.2806 |
2.7279 |
| H13 |
2.1685 |
3.4522 |
2.8848 |
1.0876 |
2.9890 |
2.1270 |
4.3098 |
3.7870 |
3.0345 |
2.4109 |
3.9205 |
1.7580 |
| 2.9376 |
3.7254 |
2.4963 |
| H14 |
2.1685 |
3.4522 |
1.0876 |
2.8848 |
2.1270 |
2.9890 |
4.3098 |
3.7870 |
3.0345 |
2.4109 |
1.7580 |
3.9205 |
2.9376 |
| 2.4963 |
3.7254 |
| H15 |
3.3949 |
2.2219 |
2.2348 |
3.3647 |
1.0759 |
2.2506 |
2.4967 |
3.0946 |
3.9055 |
4.2392 |
2.7279 |
4.2806 |
3.7254 |
2.4963 |
| 2.6033 |
| H16 |
3.3949 |
2.2219 |
3.3647 |
2.2348 |
2.2506 |
1.0759 |
2.4967 |
3.0946 |
3.9055 |
4.2392 |
4.2806 |
2.7279 |
2.4963 |
3.7254 |
2.6033 |
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Maximum atom distance is 4.9333Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
104.153 |
|
C1 |
C4 |
C6 |
104.153 |
|
C2 |
C5 |
C3 |
116.799 |
|
C2 |
C5 |
C6 |
59.941 |
|
C2 |
C6 |
C4 |
116.799 |
|
C2 |
C6 |
C5 |
59.941 |
|
C3 |
C1 |
C4 |
104.964 |
|
C3 |
C5 |
C6 |
107.967 |
|
C4 |
C6 |
C5 |
107.967 |
|
C5 |
C2 |
C6 |
60.117 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
111.982 |
|
C1 |
C3 |
H14 |
110.595 |
|
C1 |
C4 |
H12 |
111.982 |
|
C1 |
C4 |
H13 |
110.595 |
|
C2 |
C5 |
H15 |
118.401 |
|
C2 |
C6 |
H16 |
118.401 |
|
C3 |
C1 |
H9 |
110.125 |
|
C3 |
C1 |
H10 |
112.241 |
|
C3 |
C5 |
H15 |
118.927 |
|
C4 |
C1 |
H9 |
110.125 |
|
C4 |
C1 |
H10 |
112.241 |
|
C4 |
C6 |
H16 |
118.927 |
|
C5 |
C2 |
H7 |
116.826 |
|
C5 |
C2 |
H8 |
119.145 |
|
C5 |
C3 |
H11 |
113.042 |
|
C5 |
C3 |
H14 |
109.109 |
|
C5 |
C6 |
H16 |
120.811 |
|
C6 |
C2 |
H7 |
116.826 |
|
C6 |
C2 |
H8 |
119.145 |
|
C6 |
C4 |
H12 |
113.042 |
|
C6 |
C4 |
H13 |
109.109 |
|
C6 |
C5 |
H15 |
120.811 |
|
H7 |
C2 |
H8 |
114.331 |
|
H9 |
C1 |
H10 |
107.173 |
|
H11 |
C3 |
H14 |
107.931 |
|
H12 |
C4 |
H13 |
107.931 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.