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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
QCISD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1826 |
1.4438 |
0.0000 |
|
0.0296 |
-0.1802 |
1.4438 |
| C2 |
-0.9230 |
-1.2959 |
0.0000 |
|
0.1494 |
-0.9108 |
-1.2959 |
| C3 |
0.2901 |
0.6328 |
1.2287 |
|
1.1655 |
0.4852 |
0.6328 |
| C4 |
0.2901 |
0.6328 |
-1.2287 |
|
-1.2594 |
0.0874 |
0.6328 |
| C5 |
0.2901 |
-0.8138 |
0.7550 |
|
0.6981 |
0.4085 |
-0.8138 |
| C6 |
0.2901 |
-0.8138 |
-0.7550 |
|
-0.7920 |
0.1641 |
-0.8138 |
| H7 |
-1.1118 |
-2.3683 |
0.0000 |
|
0.1800 |
-1.0971 |
-2.3683 |
| H8 |
-1.8308 |
-0.6926 |
0.0000 |
|
0.2963 |
-1.8066 |
-0.6926 |
| H9 |
-1.2771 |
1.5272 |
0.0000 |
|
0.2067 |
-1.2603 |
1.5272 |
| H10 |
0.2131 |
2.4671 |
0.0000 |
|
-0.0345 |
0.2103 |
2.4671 |
| H11 |
-0.3497 |
0.7990 |
2.1065 |
|
2.1353 |
-0.0042 |
0.7990 |
| H12 |
-0.3497 |
0.7990 |
-2.1065 |
|
-2.0221 |
-0.6861 |
0.7990 |
| H13 |
1.3142 |
0.9205 |
-1.5086 |
|
-1.7015 |
1.0526 |
0.9205 |
| H14 |
1.3142 |
0.9205 |
1.5086 |
|
1.2760 |
1.5410 |
0.9205 |
| H15 |
0.8738 |
-1.5440 |
1.3147 |
|
1.1559 |
1.0751 |
-1.5440 |
| H16 |
0.8738 |
-1.5440 |
-1.3147 |
|
-1.4388 |
0.6495 |
-1.5440 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
| 2.8380 |
1.5462 |
1.5462 |
2.4270 |
2.4270 |
3.9237 |
2.6983 |
1.0977 |
1.0971 |
2.2093 |
2.2093 |
2.1886 |
2.1886 |
3.4309 |
3.4309 |
| C2 |
2.8380 |
| 2.5887 |
2.5887 |
1.5080 |
1.5080 |
1.0889 |
1.0900 |
2.8452 |
3.9307 |
3.0256 |
3.0256 |
3.4919 |
3.4919 |
2.2401 |
2.2401 |
| C3 |
1.5462 |
2.5887 |
| 2.4574 |
1.5223 |
2.4552 |
3.5330 |
2.7865 |
2.1831 |
2.2091 |
1.0989 |
3.4001 |
2.9367 |
1.0999 |
2.2553 |
3.3982 |
| C4 |
1.5462 |
2.5887 |
2.4574 |
| 2.4552 |
1.5223 |
3.5330 |
2.7865 |
2.1831 |
2.2091 |
3.4001 |
1.0989 |
1.0999 |
2.9367 |
3.3982 |
2.2553 |
| C5 |
2.4270 |
1.5080 |
1.5223 |
2.4552 |
|
1.5099 |
2.2252 |
2.2545 |
2.9167 |
3.3675 |
2.1994 |
3.3464 |
3.0299 |
2.1505 |
1.0895 |
2.2709 |
| C6 |
2.4270 |
1.5080 |
2.4552 |
1.5223 |
1.5099 |
| 2.2252 |
2.2545 |
2.9167 |
3.3675 |
3.3464 |
2.1994 |
2.1505 |
3.0299 |
2.2709 |
1.0895 |
| H7 |
3.9237 |
1.0889 |
3.5330 |
3.5330 |
2.2252 |
2.2252 |
| 1.8234 |
3.8990 |
5.0136 |
3.8794 |
3.8794 |
4.3563 |
4.3563 |
2.5200 |
2.5200 |
| H8 |
2.6983 |
1.0900 |
2.7865 |
2.7865 |
2.2545 |
2.2545 |
1.8234 |
| 2.2878 |
3.7630 |
2.9758 |
2.9758 |
3.8430 |
3.8430 |
3.1253 |
3.1253 |
| H9 |
1.0977 |
2.8452 |
2.1831 |
2.1831 |
2.9167 |
2.9167 |
3.8990 |
2.2878 |
| 1.7618 |
2.4141 |
2.4141 |
3.0592 |
3.0592 |
3.9733 |
3.9733 |
| H10 |
1.0971 |
3.9307 |
2.2091 |
2.2091 |
3.3675 |
3.3675 |
5.0136 |
3.7630 |
1.7618 |
| 2.7453 |
2.7453 |
2.4249 |
2.4249 |
4.2724 |
4.2724 |
| H11 |
2.2093 |
3.0256 |
1.0989 |
3.4001 |
2.1994 |
3.3464 |
3.8794 |
2.9758 |
2.4141 |
2.7453 |
| 4.2130 |
3.9815 |
1.7722 |
2.7592 |
4.3233 |
| H12 |
2.2093 |
3.0256 |
3.4001 |
1.0989 |
3.3464 |
2.1994 |
3.8794 |
2.9758 |
2.4141 |
2.7453 |
4.2130 |
| 1.7722 |
3.9815 |
4.3233 |
2.7592 |
| H13 |
2.1886 |
3.4919 |
2.9367 |
1.0999 |
3.0299 |
2.1505 |
4.3563 |
3.8430 |
3.0592 |
2.4249 |
3.9815 |
1.7722 |
| 3.0173 |
3.7734 |
2.5110 |
| H14 |
2.1886 |
3.4919 |
1.0999 |
2.9367 |
2.1505 |
3.0299 |
4.3563 |
3.8430 |
3.0592 |
2.4249 |
1.7722 |
3.9815 |
3.0173 |
| 2.5110 |
3.7734 |
| H15 |
3.4309 |
2.2401 |
2.2553 |
3.3982 |
1.0895 |
2.2709 |
2.5200 |
3.1253 |
3.9733 |
4.2724 |
2.7592 |
4.3233 |
3.7734 |
2.5110 |
| 2.6293 |
| H16 |
3.4309 |
2.2401 |
3.3982 |
2.2553 |
2.2709 |
1.0895 |
2.5200 |
3.1253 |
3.9733 |
4.2724 |
4.3233 |
2.7592 |
2.5110 |
3.7734 |
2.6293 |
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Maximum atom distance is 5.0136Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
104.545 |
|
C1 |
C4 |
C6 |
104.545 |
|
C2 |
C5 |
C3 |
117.361 |
|
C2 |
C5 |
C6 |
59.957 |
|
C2 |
C6 |
C4 |
117.361 |
|
C2 |
C6 |
C5 |
59.957 |
|
C3 |
C1 |
C4 |
105.243 |
|
C3 |
C5 |
C6 |
108.131 |
|
C4 |
C6 |
C5 |
108.131 |
|
C5 |
C2 |
C6 |
60.086 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
112.176 |
|
C1 |
C3 |
H14 |
110.471 |
|
C1 |
C4 |
H12 |
112.176 |
|
C1 |
C4 |
H13 |
110.471 |
|
C2 |
C5 |
H15 |
118.289 |
|
C2 |
C6 |
H16 |
118.289 |
|
C3 |
C1 |
H9 |
110.164 |
|
C3 |
C1 |
H10 |
112.267 |
|
C3 |
C5 |
H15 |
118.491 |
|
C4 |
C1 |
H9 |
110.164 |
|
C4 |
C1 |
H10 |
112.267 |
|
C4 |
C6 |
H16 |
118.491 |
|
C5 |
C2 |
H7 |
117.020 |
|
C5 |
C2 |
H8 |
119.541 |
|
C5 |
C3 |
H11 |
113.095 |
|
C5 |
C3 |
H14 |
109.131 |
|
C5 |
C6 |
H16 |
120.912 |
|
C6 |
C2 |
H7 |
117.020 |
|
C6 |
C2 |
H8 |
119.541 |
|
C6 |
C4 |
H12 |
113.095 |
|
C6 |
C4 |
H13 |
109.131 |
|
C6 |
C5 |
H15 |
120.912 |
|
H7 |
C2 |
H8 |
113.624 |
|
H9 |
C1 |
H10 |
106.780 |
|
H11 |
C3 |
H14 |
107.414 |
|
H12 |
C4 |
H13 |
107.414 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.