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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/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1803 |
1.4498 |
0.0000 |
|
0.0299 |
-0.1778 |
1.4498 |
| C2 |
-0.9291 |
-1.2995 |
0.0000 |
|
0.1541 |
-0.9162 |
-1.2995 |
| C3 |
0.2912 |
0.6350 |
1.2337 |
|
1.1683 |
0.4918 |
0.6350 |
| C4 |
0.2912 |
0.6350 |
-1.2337 |
|
-1.2649 |
0.0825 |
0.6350 |
| C5 |
0.2912 |
-0.8179 |
0.7591 |
|
0.7002 |
0.4131 |
-0.8179 |
| C6 |
0.2912 |
-0.8179 |
-0.7591 |
|
-0.7969 |
0.1612 |
-0.8179 |
| H7 |
-1.1175 |
-2.3791 |
0.0000 |
|
0.1854 |
-1.1020 |
-2.3791 |
| H8 |
-1.8408 |
-0.6884 |
0.0000 |
|
0.3054 |
-1.8152 |
-0.6884 |
| H9 |
-1.2822 |
1.5388 |
0.0000 |
|
0.2127 |
-1.2644 |
1.5388 |
| H10 |
0.2228 |
2.4776 |
0.0000 |
|
-0.0370 |
0.2197 |
2.4776 |
| H11 |
-0.3551 |
0.8034 |
2.1151 |
|
2.1447 |
0.0007 |
0.8034 |
| H12 |
-0.3551 |
0.8034 |
-2.1151 |
|
-2.0269 |
-0.7011 |
0.8034 |
| H13 |
1.3220 |
0.9228 |
-1.5172 |
|
-1.7155 |
1.0519 |
0.9228 |
| H14 |
1.3220 |
0.9228 |
1.5172 |
|
1.2769 |
1.5554 |
0.9228 |
| H15 |
0.8760 |
-1.5541 |
1.3226 |
|
1.1589 |
1.0832 |
-1.5541 |
| H16 |
0.8760 |
-1.5541 |
-1.3226 |
|
-1.4496 |
0.6444 |
-1.5541 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
| 2.8494 |
1.5518 |
1.5518 |
2.4374 |
2.4374 |
3.9419 |
2.7072 |
1.1055 |
1.1040 |
2.2186 |
2.2186 |
2.1992 |
2.1992 |
3.4479 |
3.4479 |
| C2 |
2.8494 |
| 2.5987 |
2.5987 |
1.5157 |
1.5157 |
1.0959 |
1.0975 |
2.8602 |
3.9489 |
3.0373 |
3.0373 |
3.5083 |
3.5083 |
2.2522 |
2.2522 |
| C3 |
1.5518 |
2.5987 |
| 2.4674 |
1.5284 |
2.4662 |
3.5484 |
2.7962 |
2.1942 |
2.2185 |
1.1059 |
3.4148 |
2.9518 |
1.1071 |
2.2676 |
3.4159 |
| C4 |
1.5518 |
2.5987 |
2.4674 |
| 2.4662 |
1.5284 |
3.5484 |
2.7962 |
2.1942 |
2.2185 |
3.4148 |
1.1059 |
1.1071 |
2.9518 |
3.4159 |
2.2676 |
| C5 |
2.4374 |
1.5157 |
1.5284 |
2.4662 |
|
1.5181 |
2.2356 |
2.2667 |
2.9335 |
3.3824 |
2.2102 |
3.3626 |
3.0453 |
2.1604 |
1.0962 |
2.2841 |
| C6 |
2.4374 |
1.5157 |
2.4662 |
1.5284 |
1.5181 |
| 2.2356 |
2.2667 |
2.9335 |
3.3824 |
3.3626 |
2.2102 |
2.1604 |
3.0453 |
2.2841 |
1.0962 |
| H7 |
3.9419 |
1.0959 |
3.5484 |
3.5484 |
2.2356 |
2.2356 |
| 1.8389 |
3.9213 |
5.0382 |
3.8965 |
3.8965 |
4.3766 |
4.3766 |
2.5305 |
2.5305 |
| H8 |
2.7072 |
1.0975 |
2.7962 |
2.7962 |
2.2667 |
2.2667 |
1.8389 |
| 2.2962 |
3.7791 |
2.9843 |
2.9843 |
3.8601 |
3.8601 |
3.1431 |
3.1431 |
| H9 |
1.1055 |
2.8602 |
2.1942 |
2.1942 |
2.9335 |
2.9335 |
3.9213 |
2.2962 |
| 1.7738 |
2.4236 |
2.4236 |
3.0762 |
3.0762 |
3.9966 |
3.9966 |
| H10 |
1.1040 |
3.9489 |
2.2185 |
2.2185 |
3.3824 |
3.3824 |
5.0382 |
3.7791 |
1.7738 |
| 2.7588 |
2.7588 |
2.4347 |
2.4347 |
4.2931 |
4.2931 |
| H11 |
2.2186 |
3.0373 |
1.1059 |
3.4148 |
2.2102 |
3.3626 |
3.8965 |
2.9843 |
2.4236 |
2.7588 |
| 4.2302 |
4.0026 |
1.7845 |
2.7751 |
4.3464 |
| H12 |
2.2186 |
3.0373 |
3.4148 |
1.1059 |
3.3626 |
2.2102 |
3.8965 |
2.9843 |
2.4236 |
2.7588 |
4.2302 |
| 1.7845 |
4.0026 |
4.3464 |
2.7751 |
| H13 |
2.1992 |
3.5083 |
2.9518 |
1.1071 |
3.0453 |
2.1604 |
4.3766 |
3.8601 |
3.0762 |
2.4347 |
4.0026 |
1.7845 |
| 3.0345 |
3.7945 |
2.5242 |
| H14 |
2.1992 |
3.5083 |
1.1071 |
2.9518 |
2.1604 |
3.0453 |
4.3766 |
3.8601 |
3.0762 |
2.4347 |
1.7845 |
4.0026 |
3.0345 |
| 2.5242 |
3.7945 |
| H15 |
3.4479 |
2.2522 |
2.2676 |
3.4159 |
1.0962 |
2.2841 |
2.5305 |
3.1431 |
3.9966 |
4.2931 |
2.7751 |
4.3464 |
3.7945 |
2.5242 |
| 2.6451 |
| H16 |
3.4479 |
2.2522 |
3.4159 |
2.2676 |
2.2841 |
1.0962 |
2.5305 |
3.1431 |
3.9966 |
4.2931 |
4.3464 |
2.7751 |
2.5242 |
3.7945 |
2.6451 |
|
Maximum atom distance is 5.0382Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
104.609 |
|
C1 |
C4 |
C6 |
104.609 |
|
C2 |
C5 |
C3 |
117.231 |
|
C2 |
C5 |
C6 |
59.947 |
|
C2 |
C6 |
C4 |
117.231 |
|
C2 |
C6 |
C5 |
59.947 |
|
C3 |
C1 |
C4 |
105.310 |
|
C3 |
C5 |
C6 |
108.092 |
|
C4 |
C6 |
C5 |
108.092 |
|
C5 |
C2 |
C6 |
60.107 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
112.094 |
|
C1 |
C3 |
H14 |
110.486 |
|
C1 |
C4 |
H12 |
112.094 |
|
C1 |
C4 |
H13 |
110.486 |
|
C2 |
C5 |
H15 |
118.263 |
|
C2 |
C6 |
H16 |
118.263 |
|
C3 |
C1 |
H9 |
110.188 |
|
C3 |
C1 |
H10 |
112.202 |
|
C3 |
C5 |
H15 |
118.609 |
|
C4 |
C1 |
H9 |
110.188 |
|
C4 |
C1 |
H10 |
112.202 |
|
C4 |
C6 |
H16 |
118.609 |
|
C5 |
C2 |
H7 |
116.835 |
|
C5 |
C2 |
H8 |
119.460 |
|
C5 |
C3 |
H11 |
113.095 |
|
C5 |
C3 |
H14 |
109.063 |
|
C5 |
C6 |
H16 |
120.936 |
|
C6 |
C2 |
H7 |
116.835 |
|
C6 |
C2 |
H8 |
119.460 |
|
C6 |
C4 |
H12 |
113.095 |
|
C6 |
C4 |
H13 |
109.063 |
|
C6 |
C5 |
H15 |
120.936 |
|
H7 |
C2 |
H8 |
113.939 |
|
H9 |
C1 |
H10 |
106.797 |
|
H11 |
C3 |
H14 |
107.484 |
|
H12 |
C4 |
H13 |
107.484 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.