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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/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1694 |
1.4516 |
0.0000 |
|
1.4021 |
0.0000 |
-0.4121 |
| C2 |
-0.9213 |
-1.3033 |
0.0000 |
|
-1.4402 |
0.0000 |
-0.6880 |
| C3 |
0.2858 |
0.6319 |
1.2278 |
|
0.6711 |
1.2278 |
0.1749 |
| C4 |
0.2858 |
0.6319 |
-1.2278 |
|
0.6711 |
-1.2278 |
0.1749 |
| C5 |
0.2858 |
-0.8133 |
0.7540 |
|
-0.7534 |
0.7540 |
0.4190 |
| C6 |
0.2858 |
-0.8133 |
-0.7540 |
|
-0.7534 |
-0.7540 |
0.4190 |
| H7 |
-1.1000 |
-2.3698 |
0.0000 |
|
-2.5215 |
0.0000 |
-0.6840 |
| H8 |
-1.8271 |
-0.7105 |
0.0000 |
|
-1.0089 |
0.0000 |
-1.6808 |
| H9 |
-1.2543 |
1.5573 |
0.0000 |
|
1.3230 |
0.0000 |
-1.4993 |
| H10 |
0.2420 |
2.4604 |
0.0000 |
|
2.4660 |
0.0000 |
-0.1771 |
| H11 |
-0.3550 |
0.8002 |
2.0956 |
|
0.7288 |
2.0956 |
-0.4851 |
| H12 |
-0.3550 |
0.8002 |
-2.0956 |
|
0.7288 |
-2.0956 |
-0.4851 |
| H13 |
1.3019 |
0.9113 |
-1.5172 |
|
1.1181 |
-1.5172 |
1.1293 |
| H14 |
1.3019 |
0.9113 |
1.5172 |
|
1.1181 |
1.5172 |
1.1293 |
| H15 |
0.8657 |
-1.5366 |
1.3111 |
|
-1.3683 |
1.3111 |
1.1127 |
| H16 |
0.8657 |
-1.5366 |
-1.3111 |
|
-1.3683 |
-1.3111 |
1.1127 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
| 2.8557 |
1.5449 |
1.5449 |
2.4302 |
2.4302 |
3.9331 |
2.7245 |
1.0901 |
1.0895 |
2.2023 |
2.2023 |
2.1814 |
2.1814 |
3.4234 |
3.4234 |
| C2 |
2.8557 |
| 2.5903 |
2.5903 |
1.5052 |
1.5052 |
1.0814 |
1.0825 |
2.8799 |
3.9394 |
3.0227 |
3.0227 |
3.4855 |
3.4855 |
2.2286 |
2.2286 |
| C3 |
1.5449 |
2.5903 |
| 2.4557 |
1.5209 |
2.4529 |
3.5268 |
2.7881 |
2.1762 |
2.2030 |
1.0917 |
3.3888 |
2.9403 |
1.0928 |
2.2462 |
3.3889 |
| C4 |
1.5449 |
2.5903 |
2.4557 |
| 2.4529 |
1.5209 |
3.5268 |
2.7881 |
2.1762 |
2.2030 |
3.3888 |
1.0917 |
1.0928 |
2.9403 |
3.3889 |
2.2462 |
| C5 |
2.4302 |
1.5052 |
1.5209 |
2.4529 |
|
1.5081 |
2.2162 |
2.2457 |
2.9258 |
3.3598 |
2.1941 |
3.3368 |
3.0274 |
2.1422 |
1.0815 |
2.2636 |
| C6 |
2.4302 |
1.5052 |
2.4529 |
1.5209 |
1.5081 |
| 2.2162 |
2.2457 |
2.9258 |
3.3598 |
3.3368 |
2.1941 |
2.1422 |
3.0274 |
2.2636 |
1.0815 |
| H7 |
3.9331 |
1.0814 |
3.5268 |
3.5268 |
2.2162 |
2.2162 |
| 1.8116 |
3.9301 |
5.0132 |
3.8724 |
3.8724 |
4.3401 |
4.3401 |
2.5054 |
2.5054 |
| H8 |
2.7245 |
1.0825 |
2.7881 |
2.7881 |
2.2457 |
2.2457 |
1.8116 |
| 2.3390 |
3.7863 |
2.9733 |
2.9733 |
3.8370 |
3.8370 |
3.1068 |
3.1068 |
| H9 |
1.0901 |
2.8799 |
2.1762 |
2.1762 |
2.9258 |
2.9258 |
3.9301 |
2.3390 |
| 1.7477 |
2.4027 |
2.4027 |
3.0419 |
3.0419 |
3.9730 |
3.9730 |
| H10 |
1.0895 |
3.9394 |
2.2030 |
2.2030 |
3.3598 |
3.3598 |
5.0132 |
3.7863 |
1.7477 |
| 2.7394 |
2.7394 |
2.4135 |
2.4135 |
4.2525 |
4.2525 |
| H11 |
2.2023 |
3.0227 |
1.0917 |
3.3888 |
2.1941 |
3.3368 |
3.8724 |
2.9733 |
2.4027 |
2.7394 |
| 4.1911 |
3.9761 |
1.7585 |
2.7506 |
4.3077 |
| H12 |
2.2023 |
3.0227 |
3.3888 |
1.0917 |
3.3368 |
2.1941 |
3.8724 |
2.9733 |
2.4027 |
2.7394 |
4.1911 |
| 1.7585 |
3.9761 |
4.3077 |
2.7506 |
| H13 |
2.1814 |
3.4855 |
2.9403 |
1.0928 |
3.0274 |
2.1422 |
4.3401 |
3.8370 |
3.0419 |
2.4135 |
3.9761 |
1.7585 |
| 3.0343 |
3.7658 |
2.4949 |
| H14 |
2.1814 |
3.4855 |
1.0928 |
2.9403 |
2.1422 |
3.0274 |
4.3401 |
3.8370 |
3.0419 |
2.4135 |
1.7585 |
3.9761 |
3.0343 |
| 2.4949 |
3.7658 |
| H15 |
3.4234 |
2.2286 |
2.2462 |
3.3889 |
1.0815 |
2.2636 |
2.5054 |
3.1068 |
3.9730 |
4.2525 |
2.7506 |
4.3077 |
3.7658 |
2.4949 |
| 2.6222 |
| H16 |
3.4234 |
2.2286 |
3.3889 |
2.2462 |
2.2636 |
1.0815 |
2.5054 |
3.1068 |
3.9730 |
4.2525 |
4.3077 |
2.7506 |
2.4949 |
3.7658 |
2.6222 |
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Maximum atom distance is 5.0132Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
104.867 |
|
C1 |
C4 |
C6 |
104.867 |
|
C2 |
C5 |
C3 |
117.733 |
|
C2 |
C5 |
C6 |
59.938 |
|
C2 |
C6 |
C4 |
117.733 |
|
C2 |
C6 |
C5 |
59.938 |
|
C3 |
C1 |
C4 |
105.270 |
|
C3 |
C5 |
C6 |
108.152 |
|
C4 |
C6 |
C5 |
108.152 |
|
C5 |
C2 |
C6 |
60.124 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
112.147 |
|
C1 |
C3 |
H14 |
110.407 |
|
C1 |
C4 |
H12 |
112.147 |
|
C1 |
C4 |
H13 |
110.407 |
|
C2 |
C5 |
H15 |
118.058 |
|
C2 |
C6 |
H16 |
118.058 |
|
C3 |
C1 |
H9 |
110.160 |
|
C3 |
C1 |
H10 |
112.339 |
|
C3 |
C5 |
H15 |
118.357 |
|
C4 |
C1 |
H9 |
110.160 |
|
C4 |
C1 |
H10 |
112.339 |
|
C4 |
C6 |
H16 |
118.357 |
|
C5 |
C2 |
H7 |
116.971 |
|
C5 |
C2 |
H8 |
119.521 |
|
C5 |
C3 |
H11 |
113.210 |
|
C5 |
C3 |
H14 |
108.989 |
|
C5 |
C6 |
H16 |
121.004 |
|
C6 |
C2 |
H7 |
116.971 |
|
C6 |
C2 |
H8 |
119.521 |
|
C6 |
C4 |
H12 |
113.210 |
|
C6 |
C4 |
H13 |
108.989 |
|
C6 |
C5 |
H15 |
121.004 |
|
H7 |
C2 |
H8 |
113.693 |
|
H9 |
C1 |
H10 |
106.620 |
|
H11 |
C3 |
H14 |
107.214 |
|
H12 |
C4 |
H13 |
107.214 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.