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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
B3LYP/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1701 |
1.4527 |
0.0000 |
|
0.0286 |
-0.1677 |
1.4527 |
| C2 |
-0.9220 |
-1.3039 |
0.0000 |
|
0.1551 |
-0.9089 |
-1.3039 |
| C3 |
0.2861 |
0.6325 |
1.2288 |
|
1.1632 |
0.4887 |
0.6325 |
| C4 |
0.2861 |
0.6325 |
-1.2288 |
|
-1.2594 |
0.0754 |
0.6325 |
| C5 |
0.2861 |
-0.8142 |
0.7547 |
|
0.6958 |
0.4090 |
-0.8142 |
| C6 |
0.2861 |
-0.8142 |
-0.7547 |
|
-0.7921 |
0.1551 |
-0.8142 |
| H7 |
-1.1016 |
-2.3719 |
0.0000 |
|
0.1853 |
-1.0859 |
-2.3719 |
| H8 |
-1.8287 |
-0.7095 |
0.0000 |
|
0.3076 |
-1.8026 |
-0.7095 |
| H9 |
-1.2566 |
1.5569 |
0.0000 |
|
0.2114 |
-1.2387 |
1.5569 |
| H10 |
0.2407 |
2.4633 |
0.0000 |
|
-0.0405 |
0.2372 |
2.4633 |
| H11 |
-0.3553 |
0.8004 |
2.0978 |
|
2.1277 |
0.0026 |
0.8004 |
| H12 |
-0.3553 |
0.8004 |
-2.0978 |
|
-2.0082 |
-0.7031 |
0.8004 |
| H13 |
1.3038 |
0.9121 |
-1.5174 |
|
-1.7151 |
1.0300 |
0.9121 |
| H14 |
1.3038 |
0.9121 |
1.5174 |
|
1.2765 |
1.5404 |
0.9121 |
| H15 |
0.8678 |
-1.5384 |
1.3120 |
|
1.1474 |
1.0761 |
-1.5384 |
| H16 |
0.8678 |
-1.5384 |
-1.3120 |
|
-1.4393 |
0.6347 |
-1.5384 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
| 2.8573 |
1.5462 |
1.5462 |
2.4325 |
2.4325 |
3.9364 |
2.7251 |
1.0914 |
1.0909 |
2.2047 |
2.2047 |
2.1834 |
2.1834 |
3.4271 |
3.4271 |
| C2 |
2.8573 |
| 2.5921 |
2.5921 |
1.5063 |
1.5063 |
1.0830 |
1.0840 |
2.8803 |
3.9425 |
3.0249 |
3.0249 |
3.4882 |
3.4882 |
2.2315 |
2.2315 |
| C3 |
1.5462 |
2.5921 |
| 2.4576 |
1.5224 |
2.4551 |
3.5302 |
2.7899 |
2.1782 |
2.2054 |
1.0931 |
3.3920 |
2.9420 |
1.0941 |
2.2490 |
3.3922 |
| C4 |
1.5462 |
2.5921 |
2.4576 |
| 2.4551 |
1.5224 |
3.5302 |
2.7899 |
2.1782 |
2.2054 |
3.3920 |
1.0931 |
1.0941 |
2.9420 |
3.3922 |
2.2490 |
| C5 |
2.4325 |
1.5063 |
1.5224 |
2.4551 |
|
1.5094 |
2.2185 |
2.2479 |
2.9278 |
3.3636 |
2.1960 |
3.3400 |
3.0296 |
2.1442 |
1.0832 |
2.2658 |
| C6 |
2.4325 |
1.5063 |
2.4551 |
1.5224 |
1.5094 |
| 2.2185 |
2.2479 |
2.9278 |
3.3636 |
3.3400 |
2.1960 |
2.1442 |
3.0296 |
2.2658 |
1.0832 |
| H7 |
3.9364 |
1.0830 |
3.5302 |
3.5302 |
2.2185 |
2.2185 |
| 1.8143 |
3.9318 |
5.0180 |
3.8757 |
3.8757 |
4.3443 |
4.3443 |
2.5089 |
2.5089 |
| H8 |
2.7251 |
1.0840 |
2.7899 |
2.7899 |
2.2479 |
2.2479 |
1.8143 |
| 2.3375 |
3.7880 |
2.9752 |
2.9752 |
3.8399 |
3.8399 |
3.1111 |
3.1111 |
| H9 |
1.0914 |
2.8803 |
2.1782 |
2.1782 |
2.9278 |
2.9278 |
3.9318 |
2.3375 |
| 1.7502 |
2.4053 |
2.4053 |
3.0453 |
3.0453 |
3.9768 |
3.9768 |
| H10 |
1.0909 |
3.9425 |
2.2054 |
2.2054 |
3.3636 |
3.3636 |
5.0180 |
3.7880 |
1.7502 |
| 2.7425 |
2.7425 |
2.4164 |
2.4164 |
4.2577 |
4.2577 |
| H11 |
2.2047 |
3.0249 |
1.0931 |
3.3920 |
2.1960 |
3.3400 |
3.8757 |
2.9752 |
2.4053 |
2.7425 |
| 4.1956 |
3.9793 |
1.7612 |
2.7538 |
4.3119 |
| H12 |
2.2047 |
3.0249 |
3.3920 |
1.0931 |
3.3400 |
2.1960 |
3.8757 |
2.9752 |
2.4053 |
2.7425 |
4.1956 |
| 1.7612 |
3.9793 |
4.3119 |
2.7538 |
| H13 |
2.1834 |
3.4882 |
2.9420 |
1.0941 |
3.0296 |
2.1442 |
4.3443 |
3.8399 |
3.0453 |
2.4164 |
3.9793 |
1.7612 |
| 3.0348 |
3.7684 |
2.4974 |
| H14 |
2.1834 |
3.4882 |
1.0941 |
2.9420 |
2.1442 |
3.0296 |
4.3443 |
3.8399 |
3.0453 |
2.4164 |
1.7612 |
3.9793 |
3.0348 |
| 2.4974 |
3.7684 |
| H15 |
3.4271 |
2.2315 |
2.2490 |
3.3922 |
1.0832 |
2.2658 |
2.5089 |
3.1111 |
3.9768 |
4.2577 |
2.7538 |
4.3119 |
3.7684 |
2.4974 |
| 2.6240 |
| H16 |
3.4271 |
2.2315 |
3.3922 |
2.2490 |
2.2658 |
1.0832 |
2.5089 |
3.1111 |
3.9768 |
4.2577 |
4.3119 |
2.7538 |
2.4974 |
3.7684 |
2.6240 |
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Maximum atom distance is 5.0180Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
104.870 |
|
C1 |
C4 |
C6 |
104.870 |
|
C2 |
C5 |
C3 |
117.704 |
|
C2 |
C5 |
C6 |
59.932 |
|
C2 |
C6 |
C4 |
117.704 |
|
C2 |
C6 |
C5 |
59.932 |
|
C3 |
C1 |
C4 |
105.254 |
|
C3 |
C5 |
C6 |
108.143 |
|
C4 |
C6 |
C5 |
108.143 |
|
C5 |
C2 |
C6 |
60.137 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
112.158 |
|
C1 |
C3 |
H14 |
110.399 |
|
C1 |
C4 |
H12 |
112.158 |
|
C1 |
C4 |
H13 |
110.399 |
|
C2 |
C5 |
H15 |
118.110 |
|
C2 |
C6 |
H16 |
118.110 |
|
C3 |
C1 |
H9 |
110.143 |
|
C3 |
C1 |
H10 |
112.351 |
|
C3 |
C5 |
H15 |
118.366 |
|
C4 |
C1 |
H9 |
110.143 |
|
C4 |
C1 |
H10 |
112.351 |
|
C4 |
C6 |
H16 |
118.366 |
|
C5 |
C2 |
H7 |
116.972 |
|
C5 |
C2 |
H8 |
119.510 |
|
C5 |
C3 |
H11 |
113.175 |
|
C5 |
C3 |
H14 |
108.963 |
|
C5 |
C6 |
H16 |
120.963 |
|
C6 |
C2 |
H7 |
116.972 |
|
C6 |
C2 |
H8 |
119.510 |
|
C6 |
C4 |
H12 |
113.175 |
|
C6 |
C4 |
H13 |
108.963 |
|
C6 |
C5 |
H15 |
120.963 |
|
H7 |
C2 |
H8 |
113.701 |
|
H9 |
C1 |
H10 |
106.644 |
|
H11 |
C3 |
H14 |
107.267 |
|
H12 |
C4 |
H13 |
107.267 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.