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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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Geometry for C8H14 (Bicyclo[2.2.2]octane)
1A1' D3H
1910171554
InChI=1S/C8H14/c1-2-8-5-3-7(1)4-6-8/h7-8H,1-6H2/t7-,8+ INChIKey=GPRLTFBKWDERLU-OCAPTIKFSA-N
HF/daug-cc-pVTZ
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2916 |
|
1.2916 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2916 |
|
-1.2916 |
0.0000 |
0.0000 |
| C3 |
-0.0442 |
1.4415 |
0.7735 |
|
0.7735 |
-0.9818 |
1.0564 |
| C4 |
1.2705 |
-0.6825 |
0.7735 |
|
0.7735 |
1.4057 |
0.3221 |
| C5 |
-1.2263 |
-0.7590 |
0.7735 |
|
0.7735 |
-0.4239 |
-1.3785 |
| C6 |
0.0442 |
1.4415 |
-0.7735 |
|
-0.7735 |
-0.9152 |
1.1145 |
| C7 |
-1.2705 |
-0.6825 |
-0.7735 |
|
-0.7735 |
-0.5076 |
-1.3499 |
| C8 |
1.2263 |
-0.7590 |
-0.7735 |
|
-0.7735 |
1.4228 |
0.2353 |
| H9 |
0.0000 |
0.0000 |
2.3761 |
|
2.3761 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3761 |
|
-2.3761 |
0.0000 |
0.0000 |
| H11 |
0.7711 |
2.0129 |
1.2028 |
|
1.2028 |
-0.7439 |
2.0231 |
| H12 |
-0.9614 |
1.9170 |
1.1034 |
|
1.1034 |
-1.9853 |
0.8109 |
| H13 |
1.3577 |
-1.6742 |
1.2028 |
|
1.2028 |
2.1240 |
-0.3673 |
| H14 |
2.1409 |
-0.1259 |
1.1034 |
|
1.1034 |
1.6949 |
1.3139 |
| H15 |
-2.1287 |
-0.3387 |
1.2028 |
|
1.2028 |
-1.3801 |
-1.6557 |
| H16 |
-1.1795 |
-1.7911 |
1.1034 |
|
1.1034 |
0.2904 |
-2.1248 |
| H17 |
-0.7711 |
2.0129 |
-1.2028 |
|
-1.2028 |
-1.9051 |
1.0083 |
| H18 |
0.9614 |
1.9170 |
-1.1034 |
|
-1.1034 |
-0.5375 |
2.0761 |
| H19 |
-1.3577 |
-1.6742 |
-1.2028 |
|
-1.2028 |
0.0793 |
-2.1540 |
| H20 |
-2.1409 |
-0.1259 |
-1.1034 |
|
-1.1034 |
-1.5293 |
-1.5035 |
| H21 |
2.1287 |
-0.3387 |
-1.2028 |
|
-1.2028 |
1.8258 |
1.1457 |
| H22 |
1.1795 |
-1.7911 |
-1.1034 |
|
-1.1034 |
2.0667 |
-0.5726 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
H20 |
H21 |
H22 |
| C1 |
| 2.5831 |
1.5324 |
1.5324 |
1.5324 |
2.5188 |
2.5188 |
2.5188 |
1.0845 |
3.6676 |
2.1573 |
2.1528 |
2.1573 |
2.1528 |
2.1573 |
2.1528 |
3.2967 |
3.2148 |
3.2967 |
3.2148 |
3.2967 |
3.2148 |
| C2 |
2.5831 |
| 2.5188 |
2.5188 |
2.5188 |
1.5324 |
1.5324 |
1.5324 |
3.6676 |
1.0845 |
3.2967 |
3.2148 |
3.2967 |
3.2148 |
3.2967 |
3.2148 |
2.1573 |
2.1528 |
2.1573 |
2.1528 |
2.1573 |
2.1528 |
| C3 |
1.5324 |
2.5188 |
| 2.4979 |
2.4979 |
1.5496 |
2.8997 |
2.9749 |
2.1559 |
3.4641 |
1.0842 |
1.0845 |
3.4434 |
2.7093 |
2.7746 |
3.4420 |
2.1819 |
2.1818 |
3.9164 |
3.2211 |
3.4346 |
3.9332 |
| C4 |
1.5324 |
2.5188 |
2.4979 |
| 2.4979 |
2.8997 |
2.9749 |
1.5496 |
2.1559 |
3.4641 |
2.7746 |
3.4420 |
1.0842 |
1.0845 |
3.4434 |
2.7093 |
3.9164 |
3.2211 |
3.4346 |
3.9332 |
2.1819 |
2.1818 |
| C5 |
1.5324 |
2.5188 |
2.4979 |
2.4979 |
| 2.9749 |
1.5496 |
2.8997 |
2.1559 |
3.4641 |
3.4434 |
2.7093 |
2.7746 |
3.4420 |
1.0842 |
1.0845 |
3.4346 |
3.9332 |
2.1819 |
2.1818 |
3.9164 |
3.2211 |
| C6 |
2.5188 |
1.5324 |
1.5496 |
2.8997 |
2.9749 |
| 2.4979 |
2.4979 |
3.4641 |
2.1559 |
2.1819 |
2.1818 |
3.9164 |
3.2211 |
3.4346 |
3.9332 |
1.0842 |
1.0845 |
3.4434 |
2.7093 |
2.7746 |
3.4420 |
| C7 |
2.5188 |
1.5324 |
2.8997 |
2.9749 |
1.5496 |
2.4979 |
| 2.4979 |
3.4641 |
2.1559 |
3.9164 |
3.2211 |
3.4346 |
3.9332 |
2.1819 |
2.1818 |
2.7746 |
3.4420 |
1.0842 |
1.0845 |
3.4434 |
2.7093 |
| C8 |
2.5188 |
1.5324 |
2.9749 |
1.5496 |
2.8997 |
2.4979 |
2.4979 |
| 3.4641 |
2.1559 |
3.4346 |
3.9332 |
2.1819 |
2.1818 |
3.9164 |
3.2211 |
3.4434 |
2.7093 |
2.7746 |
3.4420 |
1.0842 |
1.0845 |
| H9 |
1.0845 |
3.6676 |
2.1559 |
2.1559 |
2.1559 |
3.4641 |
3.4641 |
3.4641 |
| 4.7521 |
2.4541 |
2.4938 |
2.4541 |
2.4938 |
2.4541 |
2.4938 |
4.1779 |
4.0873 |
4.1779 |
4.0873 |
4.1779 |
4.0873 |
| H10 |
3.6676 |
1.0845 |
3.4641 |
3.4641 |
3.4641 |
2.1559 |
2.1559 |
2.1559 |
4.7521 |
| 4.1779 |
4.0873 |
4.1779 |
4.0873 |
4.1779 |
4.0873 |
2.4541 |
2.4938 |
2.4541 |
2.4938 |
2.4541 |
2.4938 |
| H11 |
2.1573 |
3.2967 |
1.0842 |
2.7746 |
3.4434 |
2.1819 |
3.9164 |
3.4346 |
2.4541 |
4.1779 |
| 1.7380 |
3.7334 |
2.5418 |
3.7334 |
4.2760 |
2.8574 |
2.3160 |
4.8901 |
4.2863 |
3.6276 |
4.4671 |
| H12 |
2.1528 |
3.2148 |
1.0845 |
3.4420 |
2.7093 |
2.1818 |
3.2211 |
3.9332 |
2.4938 |
4.0873 |
1.7380 |
| 4.2760 |
3.7145 |
2.5418 |
3.7145 |
2.3160 |
2.9270 |
4.2863 |
3.2303 |
4.4671 |
4.8170 |
| H13 |
2.1573 |
3.2967 |
3.4434 |
1.0842 |
2.7746 |
3.9164 |
3.4346 |
2.1819 |
2.4541 |
4.1779 |
3.7334 |
4.2760 |
| 1.7380 |
3.7334 |
2.5418 |
4.8901 |
4.2863 |
3.6276 |
4.4671 |
2.8574 |
2.3160 |
| H14 |
2.1528 |
3.2148 |
2.7093 |
1.0845 |
3.4420 |
3.2211 |
3.9332 |
2.1818 |
2.4938 |
4.0873 |
2.5418 |
3.7145 |
1.7380 |
| 4.2760 |
3.7145 |
4.2863 |
3.2303 |
4.4671 |
4.8170 |
2.3160 |
2.9270 |
| H15 |
2.1573 |
3.2967 |
2.7746 |
3.4434 |
1.0842 |
3.4346 |
2.1819 |
3.9164 |
2.4541 |
4.1779 |
3.7334 |
2.5418 |
3.7334 |
4.2760 |
| 1.7380 |
3.6276 |
4.4671 |
2.8574 |
2.3160 |
4.8901 |
4.2863 |
| H16 |
2.1528 |
3.2148 |
3.4420 |
2.7093 |
1.0845 |
3.9332 |
2.1818 |
3.2211 |
2.4938 |
4.0873 |
4.2760 |
3.7145 |
2.5418 |
3.7145 |
1.7380 |
| 4.4671 |
4.8170 |
2.3160 |
2.9270 |
4.2863 |
3.2303 |
| H17 |
3.2967 |
2.1573 |
2.1819 |
3.9164 |
3.4346 |
1.0842 |
2.7746 |
3.4434 |
4.1779 |
2.4541 |
2.8574 |
2.3160 |
4.8901 |
4.2863 |
3.6276 |
4.4671 |
| 1.7380 |
3.7334 |
2.5418 |
3.7334 |
4.2760 |
| H18 |
3.2148 |
2.1528 |
2.1818 |
3.2211 |
3.9332 |
1.0845 |
3.4420 |
2.7093 |
4.0873 |
2.4938 |
2.3160 |
2.9270 |
4.2863 |
3.2303 |
4.4671 |
4.8170 |
1.7380 |
| 4.2760 |
3.7145 |
2.5418 |
3.7145 |
| H19 |
3.2967 |
2.1573 |
3.9164 |
3.4346 |
2.1819 |
3.4434 |
1.0842 |
2.7746 |
4.1779 |
2.4541 |
4.8901 |
4.2863 |
3.6276 |
4.4671 |
2.8574 |
2.3160 |
3.7334 |
4.2760 |
| 1.7380 |
3.7334 |
2.5418 |
| H20 |
3.2148 |
2.1528 |
3.2211 |
3.9332 |
2.1818 |
2.7093 |
1.0845 |
3.4420 |
4.0873 |
2.4938 |
4.2863 |
3.2303 |
4.4671 |
4.8170 |
2.3160 |
2.9270 |
2.5418 |
3.7145 |
1.7380 |
| 4.2760 |
3.7145 |
| H21 |
3.2967 |
2.1573 |
3.4346 |
2.1819 |
3.9164 |
2.7746 |
3.4434 |
1.0842 |
4.1779 |
2.4541 |
3.6276 |
4.4671 |
2.8574 |
2.3160 |
4.8901 |
4.2863 |
3.7334 |
2.5418 |
3.7334 |
4.2760 |
| 1.7380 |
| H22 |
3.2148 |
2.1528 |
3.9332 |
2.1818 |
3.2211 |
3.4420 |
2.7093 |
1.0845 |
4.0873 |
2.4938 |
4.4671 |
4.8170 |
2.3160 |
2.9270 |
4.2863 |
3.2303 |
4.2760 |
3.7145 |
2.5418 |
3.7145 |
1.7380 |
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Maximum atom distance is 4.8901Å
between atoms H11 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.624 |
|
C1 |
C4 |
C8 |
109.624 |
|
C1 |
C5 |
C7 |
109.624 |
|
C2 |
C6 |
C3 |
109.624 |
|
C2 |
C7 |
C5 |
109.624 |
|
C2 |
C8 |
C4 |
109.624 |
|
C3 |
C1 |
C4 |
109.183 |
|
C3 |
C1 |
C5 |
109.183 |
|
C4 |
C1 |
C5 |
109.183 |
|
C6 |
C2 |
C7 |
109.183 |
|
C6 |
C2 |
C8 |
109.183 |
|
C7 |
C2 |
C8 |
109.183 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.890 |
|
C1 |
C3 |
H12 |
109.513 |
|
C1 |
C4 |
H13 |
109.890 |
|
C1 |
C4 |
H14 |
109.513 |
|
C1 |
C5 |
H15 |
109.890 |
|
C1 |
C5 |
H17 |
71.863 |
|
C2 |
C6 |
H17 |
109.890 |
|
C2 |
C6 |
H18 |
109.513 |
|
C2 |
C7 |
H19 |
109.890 |
|
C2 |
C7 |
H20 |
109.513 |
|
C2 |
C8 |
H21 |
109.890 |
|
C2 |
C8 |
H22 |
109.513 |
|
C3 |
C1 |
H9 |
109.758 |
|
C3 |
C6 |
H17 |
110.633 |
|
C3 |
C6 |
H18 |
110.604 |
|
C4 |
C1 |
H9 |
109.758 |
|
C4 |
C8 |
H21 |
110.633 |
|
C4 |
C8 |
H22 |
110.604 |
|
C5 |
C1 |
H9 |
109.758 |
|
C5 |
C7 |
H19 |
110.633 |
|
C5 |
C7 |
H20 |
110.604 |
|
C6 |
C2 |
H10 |
109.758 |
|
C6 |
C3 |
H11 |
110.633 |
|
C6 |
C3 |
H12 |
110.604 |
|
C7 |
C2 |
H10 |
109.758 |
|
C7 |
C5 |
H15 |
110.633 |
|
C7 |
C5 |
H16 |
110.604 |
|
C8 |
C2 |
H10 |
109.758 |
|
C8 |
C4 |
H13 |
110.633 |
|
C8 |
C4 |
H14 |
110.604 |
|
H11 |
C3 |
H12 |
106.527 |
|
H13 |
C4 |
H14 |
106.527 |
|
H15 |
C5 |
H16 |
106.527 |
|
H17 |
C6 |
H18 |
106.527 |
|
H19 |
C7 |
H20 |
106.527 |
|
H21 |
C8 |
H22 |
106.527 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.