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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
CCD/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1926 |
1.4364 |
0.0000 |
|
0.0329 |
-0.1898 |
1.4364 |
| C2 |
-0.9214 |
-1.2882 |
0.0000 |
|
0.1573 |
-0.9079 |
-1.2882 |
| C3 |
0.2927 |
0.6320 |
1.2261 |
|
1.1581 |
0.4977 |
0.6320 |
| C4 |
0.2927 |
0.6320 |
-1.2261 |
|
-1.2580 |
0.0791 |
0.6320 |
| C5 |
0.2927 |
-0.8130 |
0.7541 |
|
0.6930 |
0.4171 |
-0.8130 |
| C6 |
0.2927 |
-0.8130 |
-0.7541 |
|
-0.7930 |
0.1597 |
-0.8130 |
| H7 |
-1.1113 |
-2.3543 |
0.0000 |
|
0.1897 |
-1.0950 |
-2.3543 |
| H8 |
-1.8202 |
-0.6819 |
0.0000 |
|
0.3107 |
-1.7935 |
-0.6819 |
| H9 |
-1.2830 |
1.5032 |
0.0000 |
|
0.2190 |
-1.2641 |
1.5032 |
| H10 |
0.1872 |
2.4594 |
0.0000 |
|
-0.0320 |
0.1845 |
2.4594 |
| H11 |
-0.3387 |
0.7978 |
2.1029 |
|
2.1298 |
0.0252 |
0.7978 |
| H12 |
-0.3387 |
0.7978 |
-2.1029 |
|
-2.0142 |
-0.6927 |
0.7978 |
| H13 |
1.3131 |
0.9215 |
-1.4957 |
|
-1.6979 |
1.0386 |
0.9215 |
| H14 |
1.3131 |
0.9215 |
1.4957 |
|
1.2496 |
1.5492 |
0.9215 |
| H15 |
0.8686 |
-1.5412 |
1.3113 |
|
1.1438 |
1.0796 |
-1.5412 |
| H16 |
0.8686 |
-1.5412 |
-1.3113 |
|
-1.4403 |
0.6320 |
-1.5412 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
| 2.8204 |
1.5446 |
1.5446 |
2.4216 |
2.4216 |
3.9005 |
2.6714 |
1.0924 |
1.0912 |
2.2025 |
2.2025 |
2.1839 |
2.1839 |
3.4223 |
3.4223 |
| C2 |
2.8204 |
| 2.5816 |
2.5816 |
1.5062 |
1.5062 |
1.0829 |
1.0841 |
2.8148 |
3.9081 |
3.0188 |
3.0188 |
3.4804 |
3.4804 |
2.2333 |
2.2333 |
| C3 |
1.5446 |
2.5816 |
| 2.4521 |
1.5202 |
2.4513 |
3.5203 |
2.7738 |
2.1783 |
2.2031 |
1.0931 |
3.3923 |
2.9211 |
1.0944 |
2.2498 |
3.3901 |
| C4 |
1.5446 |
2.5816 |
2.4521 |
| 2.4513 |
1.5202 |
3.5203 |
2.7738 |
2.1783 |
2.2031 |
3.3923 |
1.0931 |
1.0944 |
2.9211 |
3.3901 |
2.2498 |
| C5 |
2.4216 |
1.5062 |
1.5202 |
2.4513 |
|
1.5081 |
2.2171 |
2.2473 |
2.9011 |
3.3598 |
2.1938 |
3.3400 |
3.0185 |
2.1447 |
1.0827 |
2.2644 |
| C6 |
2.4216 |
1.5062 |
2.4513 |
1.5202 |
1.5081 |
| 2.2171 |
2.2473 |
2.9011 |
3.3598 |
3.3400 |
2.1938 |
2.1447 |
3.0185 |
2.2644 |
1.0827 |
| H7 |
3.9005 |
1.0829 |
3.5203 |
3.5203 |
2.2171 |
2.2171 |
| 1.8164 |
3.8613 |
4.9857 |
3.8671 |
3.8671 |
4.3411 |
4.3411 |
2.5101 |
2.5101 |
| H8 |
2.6714 |
1.0841 |
2.7738 |
2.7738 |
2.2473 |
2.2473 |
1.8164 |
| 2.2502 |
3.7279 |
2.9676 |
2.9676 |
3.8243 |
3.8243 |
3.1124 |
3.1124 |
| H9 |
1.0924 |
2.8148 |
2.1783 |
2.1783 |
2.9011 |
2.9011 |
3.8613 |
2.2502 |
| 1.7537 |
2.4107 |
2.4107 |
3.0521 |
3.0521 |
3.9519 |
3.9519 |
| H10 |
1.0912 |
3.9081 |
2.2031 |
2.2031 |
3.3598 |
3.3598 |
4.9857 |
3.7279 |
1.7537 |
| 2.7312 |
2.7312 |
2.4228 |
2.4228 |
4.2648 |
4.2648 |
| H11 |
2.2025 |
3.0188 |
1.0931 |
3.3923 |
2.1938 |
3.3400 |
3.8671 |
2.9676 |
2.4107 |
2.7312 |
| 4.2057 |
3.9615 |
1.7642 |
2.7487 |
4.3110 |
| H12 |
2.2025 |
3.0188 |
3.3923 |
1.0931 |
3.3400 |
2.1938 |
3.8671 |
2.9676 |
2.4107 |
2.7312 |
4.2057 |
| 1.7642 |
3.9615 |
4.3110 |
2.7487 |
| H13 |
2.1839 |
3.4804 |
2.9211 |
1.0944 |
3.0185 |
2.1447 |
4.3411 |
3.8243 |
3.0521 |
2.4228 |
3.9615 |
1.7642 |
| 2.9914 |
3.7605 |
2.5093 |
| H14 |
2.1839 |
3.4804 |
1.0944 |
2.9211 |
2.1447 |
3.0185 |
4.3411 |
3.8243 |
3.0521 |
2.4228 |
1.7642 |
3.9615 |
2.9914 |
| 2.5093 |
3.7605 |
| H15 |
3.4223 |
2.2333 |
2.2498 |
3.3901 |
1.0827 |
2.2644 |
2.5101 |
3.1124 |
3.9519 |
4.2648 |
2.7487 |
4.3110 |
3.7605 |
2.5093 |
| 2.6226 |
| H16 |
3.4223 |
2.2333 |
3.3901 |
2.2498 |
2.2644 |
1.0827 |
2.5101 |
3.1124 |
3.9519 |
4.2648 |
4.3110 |
2.7487 |
2.5093 |
3.7605 |
2.6226 |
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Maximum atom distance is 4.9857Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
104.395 |
|
C1 |
C4 |
C6 |
104.395 |
|
C2 |
C5 |
C3 |
117.086 |
|
C2 |
C5 |
C6 |
59.957 |
|
C2 |
C6 |
C4 |
117.086 |
|
C2 |
C6 |
C5 |
59.957 |
|
C3 |
C1 |
C4 |
105.077 |
|
C3 |
C5 |
C6 |
108.088 |
|
C4 |
C6 |
C5 |
108.088 |
|
C5 |
C2 |
C6 |
60.087 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
112.098 |
|
C1 |
C3 |
H14 |
110.535 |
|
C1 |
C4 |
H12 |
112.098 |
|
C1 |
C4 |
H13 |
110.535 |
|
C2 |
C5 |
H15 |
118.308 |
|
C2 |
C6 |
H16 |
118.308 |
|
C3 |
C1 |
H9 |
110.210 |
|
C3 |
C1 |
H10 |
112.263 |
|
C3 |
C5 |
H15 |
118.653 |
|
C4 |
C1 |
H9 |
110.210 |
|
C4 |
C1 |
H10 |
112.263 |
|
C4 |
C6 |
H16 |
118.653 |
|
C5 |
C2 |
H7 |
116.870 |
|
C5 |
C2 |
H8 |
119.463 |
|
C5 |
C3 |
H11 |
113.156 |
|
C5 |
C3 |
H14 |
109.141 |
|
C5 |
C6 |
H16 |
120.973 |
|
C6 |
C2 |
H7 |
116.870 |
|
C6 |
C2 |
H8 |
119.463 |
|
C6 |
C4 |
H12 |
113.156 |
|
C6 |
C4 |
H13 |
109.141 |
|
C6 |
C5 |
H15 |
120.973 |
|
H7 |
C2 |
H8 |
113.901 |
|
H9 |
C1 |
H10 |
106.863 |
|
H11 |
C3 |
H14 |
107.508 |
|
H12 |
C4 |
H13 |
107.508 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.