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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
BLYP/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1732 |
1.4707 |
0.0000 |
|
0.0291 |
-0.1707 |
1.4707 |
| C2 |
-0.9400 |
-1.3111 |
0.0000 |
|
0.1581 |
-0.9266 |
-1.3111 |
| C3 |
0.2920 |
0.6379 |
1.2480 |
|
1.1811 |
0.4977 |
0.6379 |
| C4 |
0.2920 |
0.6379 |
-1.2480 |
|
-1.2793 |
0.0780 |
0.6379 |
| C5 |
0.2920 |
-0.8269 |
0.7675 |
|
0.7075 |
0.4169 |
-0.8269 |
| C6 |
0.2920 |
-0.8269 |
-0.7675 |
|
-0.8057 |
0.1588 |
-0.8269 |
| H7 |
-1.1303 |
-2.3863 |
0.0000 |
|
0.1901 |
-1.1142 |
-2.3863 |
| H8 |
-1.8469 |
-0.7032 |
0.0000 |
|
0.3106 |
-1.8206 |
-0.7032 |
| H9 |
-1.2709 |
1.5683 |
0.0000 |
|
0.2137 |
-1.2528 |
1.5683 |
| H10 |
0.2450 |
2.4893 |
0.0000 |
|
-0.0412 |
0.2415 |
2.4893 |
| H11 |
-0.3601 |
0.8041 |
2.1220 |
|
2.1524 |
0.0019 |
0.8041 |
| H12 |
-0.3601 |
0.8041 |
-2.1220 |
|
-2.0313 |
-0.7118 |
0.8041 |
| H13 |
1.3204 |
0.9226 |
-1.5338 |
|
-1.7340 |
1.0437 |
0.9226 |
| H14 |
1.3204 |
0.9226 |
1.5338 |
|
1.2899 |
1.5596 |
0.9226 |
| H15 |
0.8765 |
-1.5555 |
1.3305 |
|
1.1642 |
1.0878 |
-1.5555 |
| H16 |
0.8765 |
-1.5555 |
-1.3305 |
|
-1.4590 |
0.6403 |
-1.5555 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
| 2.8855 |
1.5708 |
1.5708 |
2.4666 |
2.4666 |
3.9739 |
2.7435 |
1.1021 |
1.1011 |
2.2321 |
2.2321 |
2.2099 |
2.2099 |
3.4684 |
3.4684 |
| C2 |
2.8855 |
| 2.6218 |
2.6218 |
1.5302 |
1.5302 |
1.0919 |
1.0919 |
2.8984 |
3.9809 |
3.0518 |
3.0518 |
3.5287 |
3.5287 |
2.2649 |
2.2649 |
| C3 |
1.5708 |
2.6218 |
| 2.4960 |
1.5415 |
2.4915 |
3.5674 |
2.8162 |
2.2059 |
2.2332 |
1.1031 |
3.4366 |
2.9794 |
1.1047 |
2.2715 |
3.4353 |
| C4 |
1.5708 |
2.6218 |
2.4960 |
| 2.4915 |
1.5415 |
3.5674 |
2.8162 |
2.2059 |
2.2332 |
3.4366 |
1.1031 |
1.1047 |
2.9794 |
3.4353 |
2.2715 |
| C5 |
2.4666 |
1.5302 |
1.5415 |
2.4915 |
|
1.5350 |
2.2459 |
2.2758 |
2.9612 |
3.4041 |
2.2181 |
3.3815 |
3.0682 |
2.1692 |
1.0907 |
2.2966 |
| C6 |
2.4666 |
1.5302 |
2.4915 |
1.5415 |
1.5350 |
| 2.2459 |
2.2758 |
2.9612 |
3.4041 |
3.3815 |
2.2181 |
2.1692 |
3.0682 |
2.2966 |
1.0907 |
| H7 |
3.9739 |
1.0919 |
3.5674 |
3.5674 |
2.2459 |
2.2459 |
| 1.8294 |
3.9571 |
5.0659 |
3.9083 |
3.9083 |
4.3940 |
4.3940 |
2.5471 |
2.5471 |
| H8 |
2.7435 |
1.0919 |
2.8162 |
2.8162 |
2.2758 |
2.2758 |
1.8294 |
| 2.3433 |
3.8168 |
2.9976 |
2.9976 |
3.8766 |
3.8766 |
3.1486 |
3.1486 |
| H9 |
1.1021 |
2.8984 |
2.2059 |
2.2059 |
2.9612 |
2.9612 |
3.9571 |
2.3433 |
| 1.7738 |
2.4325 |
2.4325 |
3.0797 |
3.0797 |
4.0175 |
4.0175 |
| H10 |
1.1011 |
3.9809 |
2.2332 |
2.2332 |
3.4041 |
3.4041 |
5.0659 |
3.8168 |
1.7738 |
| 2.7765 |
2.7765 |
2.4421 |
2.4421 |
4.3046 |
4.3046 |
| H11 |
2.2321 |
3.0518 |
1.1031 |
3.4366 |
2.2181 |
3.3815 |
3.9083 |
2.9976 |
2.4325 |
2.7765 |
| 4.2441 |
4.0253 |
1.7844 |
2.7791 |
4.3608 |
| H12 |
2.2321 |
3.0518 |
3.4366 |
1.1031 |
3.3815 |
2.2181 |
3.9083 |
2.9976 |
2.4325 |
2.7765 |
4.2441 |
| 1.7844 |
4.0253 |
4.3608 |
2.7791 |
| H13 |
2.2099 |
3.5287 |
2.9794 |
1.1047 |
3.0682 |
2.1692 |
4.3940 |
3.8766 |
3.0797 |
2.4421 |
4.0253 |
1.7844 |
| 3.0676 |
3.8134 |
2.5258 |
| H14 |
2.2099 |
3.5287 |
1.1047 |
2.9794 |
2.1692 |
3.0682 |
4.3940 |
3.8766 |
3.0797 |
2.4421 |
1.7844 |
4.0253 |
3.0676 |
| 2.5258 |
3.8134 |
| H15 |
3.4684 |
2.2649 |
2.2715 |
3.4353 |
1.0907 |
2.2966 |
2.5471 |
3.1486 |
4.0175 |
4.3046 |
2.7791 |
4.3608 |
3.8134 |
2.5258 |
| 2.6610 |
| H16 |
3.4684 |
2.2649 |
3.4353 |
2.2715 |
2.2966 |
1.0907 |
2.5471 |
3.1486 |
4.0175 |
4.3046 |
4.3608 |
2.7791 |
2.5258 |
3.8134 |
2.6610 |
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Maximum atom distance is 5.0659Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
104.840 |
|
C1 |
C4 |
C6 |
104.840 |
|
C2 |
C5 |
C3 |
117.197 |
|
C2 |
C5 |
C6 |
59.895 |
|
C2 |
C6 |
C4 |
117.197 |
|
C2 |
C6 |
C5 |
59.895 |
|
C3 |
C1 |
C4 |
105.216 |
|
C3 |
C5 |
C6 |
108.161 |
|
C4 |
C6 |
C5 |
108.161 |
|
C5 |
C2 |
C6 |
60.210 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
112.001 |
|
C1 |
C3 |
H14 |
110.159 |
|
C1 |
C4 |
H12 |
112.001 |
|
C1 |
C4 |
H13 |
110.159 |
|
C2 |
C5 |
H15 |
118.617 |
|
C2 |
C6 |
H16 |
118.617 |
|
C3 |
C1 |
H9 |
109.996 |
|
C3 |
C1 |
H10 |
112.207 |
|
C3 |
C5 |
H15 |
118.290 |
|
C4 |
C1 |
H9 |
109.996 |
|
C4 |
C1 |
H10 |
112.207 |
|
C4 |
C6 |
H16 |
118.290 |
|
C5 |
C2 |
H7 |
116.868 |
|
C5 |
C2 |
H8 |
119.509 |
|
C5 |
C3 |
H11 |
112.961 |
|
C5 |
C3 |
H14 |
108.995 |
|
C5 |
C6 |
H16 |
121.077 |
|
C6 |
C2 |
H7 |
116.868 |
|
C6 |
C2 |
H8 |
119.509 |
|
C6 |
C4 |
H12 |
112.961 |
|
C6 |
C4 |
H13 |
108.995 |
|
C6 |
C5 |
H15 |
121.077 |
|
H7 |
C2 |
H8 |
113.800 |
|
H9 |
C1 |
H10 |
107.238 |
|
H11 |
C3 |
H14 |
107.849 |
|
H12 |
C4 |
H13 |
107.849 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.