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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
MP2/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 |
1.2914 |
|
1.2914 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2914 |
|
-1.2914 |
0.0000 |
0.0000 |
| C3 |
-0.1329 |
1.4300 |
0.7612 |
|
0.7612 |
-0.3973 |
1.3801 |
| C4 |
1.3049 |
-0.6000 |
0.7612 |
|
0.7612 |
1.3939 |
-0.3460 |
| C5 |
-1.1720 |
-0.8301 |
0.7612 |
|
0.7612 |
-0.9965 |
-1.0342 |
| C6 |
0.1329 |
1.4300 |
-0.7612 |
|
-0.7612 |
-0.1363 |
1.4297 |
| C7 |
-1.3049 |
-0.6000 |
-0.7612 |
|
-0.7612 |
-1.1700 |
-0.8329 |
| C8 |
1.1720 |
-0.8301 |
-0.7612 |
|
-0.7612 |
1.3063 |
-0.5968 |
| H9 |
0.0000 |
0.0000 |
2.3823 |
|
2.3823 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3823 |
|
-2.3823 |
0.0000 |
0.0000 |
| H11 |
0.5667 |
2.0916 |
1.2737 |
|
1.2737 |
0.1665 |
2.1606 |
| H12 |
-1.1374 |
1.8015 |
0.9750 |
|
0.9750 |
-1.4535 |
1.5577 |
| H13 |
1.5280 |
-1.5366 |
1.2737 |
|
1.2737 |
1.7879 |
-1.2245 |
| H14 |
2.1288 |
0.0842 |
0.9750 |
|
0.9750 |
2.0757 |
0.4799 |
| H15 |
-2.0947 |
-0.5550 |
1.2737 |
|
1.2737 |
-1.9544 |
-0.9361 |
| H16 |
-0.9915 |
-1.8857 |
0.9750 |
|
0.9750 |
-0.6222 |
-2.0376 |
| H17 |
-0.5667 |
2.0916 |
-1.2737 |
|
-1.2737 |
-0.9470 |
1.9491 |
| H18 |
1.1374 |
1.8015 |
-0.9750 |
|
-0.9750 |
0.7813 |
1.9821 |
| H19 |
-1.5280 |
-1.5366 |
-1.2737 |
|
-1.2737 |
-1.2145 |
-1.7947 |
| H20 |
-2.1288 |
0.0842 |
-0.9750 |
|
-0.9750 |
-2.1072 |
-0.3144 |
| H21 |
2.0947 |
-0.5550 |
-1.2737 |
|
-1.2737 |
2.1615 |
-0.1544 |
| H22 |
0.9915 |
-1.8857 |
-0.9750 |
|
-0.9750 |
1.3259 |
-1.6676 |
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 |
| 2.5829 |
1.5309 |
1.5309 |
1.5309 |
2.5052 |
2.5052 |
2.5052 |
1.0908 |
3.6737 |
2.1671 |
2.1539 |
2.1671 |
2.1539 |
2.1671 |
2.1539 |
3.3579 |
3.1106 |
3.3579 |
3.1106 |
3.3579 |
3.1106 |
| C2 |
2.5829 |
| 2.5052 |
2.5052 |
2.5052 |
1.5309 |
1.5309 |
1.5309 |
3.6737 |
1.0908 |
3.3579 |
3.1106 |
3.3579 |
3.1106 |
3.3579 |
3.1106 |
2.1671 |
2.1539 |
2.1671 |
2.1539 |
2.1671 |
2.1539 |
| C3 |
1.5309 |
2.5052 |
| 2.4875 |
2.4875 |
1.5455 |
2.7951 |
3.0214 |
2.1657 |
3.4560 |
1.0907 |
1.0921 |
3.4383 |
2.6405 |
2.8376 |
3.4318 |
2.1833 |
2.1831 |
3.8585 |
2.9681 |
3.6116 |
3.9081 |
| C4 |
1.5309 |
2.5052 |
2.4875 |
| 2.4875 |
2.7951 |
3.0214 |
1.5455 |
2.1657 |
3.4560 |
2.8376 |
3.4318 |
1.0907 |
1.0921 |
3.4383 |
2.6405 |
3.8585 |
2.9681 |
3.6116 |
3.9081 |
2.1833 |
2.1831 |
| C5 |
1.5309 |
2.5052 |
2.4875 |
2.4875 |
| 3.0214 |
1.5455 |
2.7951 |
2.1657 |
3.4560 |
3.4383 |
2.6405 |
2.8376 |
3.4318 |
1.0907 |
1.0921 |
3.6116 |
3.9081 |
2.1833 |
2.1831 |
3.8585 |
2.9681 |
| C6 |
2.5052 |
1.5309 |
1.5455 |
2.7951 |
3.0214 |
| 2.4875 |
2.4875 |
3.4560 |
2.1657 |
2.1833 |
2.1831 |
3.8585 |
2.9681 |
3.6116 |
3.9081 |
1.0907 |
1.0921 |
3.4383 |
2.6405 |
2.8376 |
3.4318 |
| C7 |
2.5052 |
1.5309 |
2.7951 |
3.0214 |
1.5455 |
2.4875 |
| 2.4875 |
3.4560 |
2.1657 |
3.8585 |
2.9681 |
3.6116 |
3.9081 |
2.1833 |
2.1831 |
2.8376 |
3.4318 |
1.0907 |
1.0921 |
3.4383 |
2.6405 |
| C8 |
2.5052 |
1.5309 |
3.0214 |
1.5455 |
2.7951 |
2.4875 |
2.4875 |
| 3.4560 |
2.1657 |
3.6116 |
3.9081 |
2.1833 |
2.1831 |
3.8585 |
2.9681 |
3.4383 |
2.6405 |
2.8376 |
3.4318 |
1.0907 |
1.0921 |
| H9 |
1.0908 |
3.6737 |
2.1657 |
2.1657 |
2.1657 |
3.4560 |
3.4560 |
3.4560 |
| 4.7645 |
2.4341 |
2.5533 |
2.4341 |
2.5533 |
2.4341 |
2.5533 |
4.2499 |
3.9762 |
4.2499 |
3.9762 |
4.2499 |
3.9762 |
| H10 |
3.6737 |
1.0908 |
3.4560 |
3.4560 |
3.4560 |
2.1657 |
2.1657 |
2.1657 |
4.7645 |
| 4.2499 |
3.9762 |
4.2499 |
3.9762 |
4.2499 |
3.9762 |
2.4341 |
2.5533 |
2.4341 |
2.5533 |
2.4341 |
2.5533 |
| H11 |
2.1671 |
3.3579 |
1.0907 |
2.8376 |
3.4383 |
2.1833 |
3.8585 |
3.6116 |
2.4341 |
4.2499 |
| 1.7542 |
3.7534 |
2.5610 |
3.7534 |
4.2821 |
2.7881 |
2.3380 |
4.9031 |
4.0438 |
3.9785 |
4.5887 |
| H12 |
2.1539 |
3.1106 |
1.0921 |
3.4318 |
2.6405 |
2.1831 |
2.9681 |
3.9081 |
2.5533 |
3.9762 |
1.7542 |
| 4.2821 |
3.6901 |
2.5610 |
3.6901 |
2.3380 |
2.9962 |
4.0438 |
2.7811 |
4.5887 |
4.6830 |
| H13 |
2.1671 |
3.3579 |
3.4383 |
1.0907 |
2.8376 |
3.8585 |
3.6116 |
2.1833 |
2.4341 |
4.2499 |
3.7534 |
4.2821 |
| 1.7542 |
3.7534 |
2.5610 |
4.9031 |
4.0438 |
3.9785 |
4.5887 |
2.7881 |
2.3380 |
| H14 |
2.1539 |
3.1106 |
2.6405 |
1.0921 |
3.4318 |
2.9681 |
3.9081 |
2.1831 |
2.5533 |
3.9762 |
2.5610 |
3.6901 |
1.7542 |
| 4.2821 |
3.6901 |
4.0438 |
2.7811 |
4.5887 |
4.6830 |
2.3380 |
2.9962 |
| H15 |
2.1671 |
3.3579 |
2.8376 |
3.4383 |
1.0907 |
3.6116 |
2.1833 |
3.8585 |
2.4341 |
4.2499 |
3.7534 |
2.5610 |
3.7534 |
4.2821 |
| 1.7542 |
3.9785 |
4.5887 |
2.7881 |
2.3380 |
4.9031 |
4.0438 |
| H16 |
2.1539 |
3.1106 |
3.4318 |
2.6405 |
1.0921 |
3.9081 |
2.1831 |
2.9681 |
2.5533 |
3.9762 |
4.2821 |
3.6901 |
2.5610 |
3.6901 |
1.7542 |
| 4.5887 |
4.6830 |
2.3380 |
2.9962 |
4.0438 |
2.7811 |
| H17 |
3.3579 |
2.1671 |
2.1833 |
3.8585 |
3.6116 |
1.0907 |
2.8376 |
3.4383 |
4.2499 |
2.4341 |
2.7881 |
2.3380 |
4.9031 |
4.0438 |
3.9785 |
4.5887 |
| 1.7542 |
3.7534 |
2.5610 |
3.7534 |
4.2821 |
| H18 |
3.1106 |
2.1539 |
2.1831 |
2.9681 |
3.9081 |
1.0921 |
3.4318 |
2.6405 |
3.9762 |
2.5533 |
2.3380 |
2.9962 |
4.0438 |
2.7811 |
4.5887 |
4.6830 |
1.7542 |
| 4.2821 |
3.6901 |
2.5610 |
3.6901 |
| H19 |
3.3579 |
2.1671 |
3.8585 |
3.6116 |
2.1833 |
3.4383 |
1.0907 |
2.8376 |
4.2499 |
2.4341 |
4.9031 |
4.0438 |
3.9785 |
4.5887 |
2.7881 |
2.3380 |
3.7534 |
4.2821 |
| 1.7542 |
3.7534 |
2.5610 |
| H20 |
3.1106 |
2.1539 |
2.9681 |
3.9081 |
2.1831 |
2.6405 |
1.0921 |
3.4318 |
3.9762 |
2.5533 |
4.0438 |
2.7811 |
4.5887 |
4.6830 |
2.3380 |
2.9962 |
2.5610 |
3.6901 |
1.7542 |
| 4.2821 |
3.6901 |
| H21 |
3.3579 |
2.1671 |
3.6116 |
2.1833 |
3.8585 |
2.8376 |
3.4383 |
1.0907 |
4.2499 |
2.4341 |
3.9785 |
4.5887 |
2.7881 |
2.3380 |
4.9031 |
4.0438 |
3.7534 |
2.5610 |
3.7534 |
4.2821 |
| 1.7542 |
| H22 |
3.1106 |
2.1539 |
3.9081 |
2.1831 |
2.9681 |
3.4318 |
2.6405 |
1.0921 |
3.9762 |
2.5533 |
4.5887 |
4.6830 |
2.3380 |
2.9962 |
4.0438 |
2.7811 |
4.2821 |
3.6901 |
2.5610 |
3.6901 |
1.7542 |
|
Maximum atom distance is 4.9031Å
between atoms H11 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.041 |
|
C1 |
C4 |
C8 |
109.041 |
|
C1 |
C5 |
C7 |
109.041 |
|
C2 |
C6 |
C3 |
109.041 |
|
C2 |
C7 |
C5 |
109.041 |
|
C2 |
C8 |
C4 |
109.041 |
|
C3 |
C1 |
C4 |
108.668 |
|
C3 |
C1 |
C5 |
108.668 |
|
C4 |
C1 |
C5 |
108.668 |
|
C6 |
C2 |
C7 |
108.668 |
|
C6 |
C2 |
C8 |
108.668 |
|
C7 |
C2 |
C8 |
108.668 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
110.378 |
|
C1 |
C3 |
H12 |
109.255 |
|
C1 |
C4 |
H13 |
110.378 |
|
C1 |
C4 |
H14 |
109.255 |
|
C1 |
C5 |
H15 |
110.378 |
|
C1 |
C5 |
H17 |
68.173 |
|
C2 |
C6 |
H17 |
110.378 |
|
C2 |
C6 |
H18 |
109.255 |
|
C2 |
C7 |
H19 |
110.378 |
|
C2 |
C7 |
H20 |
109.255 |
|
C2 |
C8 |
H21 |
110.378 |
|
C2 |
C8 |
H22 |
109.255 |
|
C3 |
C1 |
H9 |
110.263 |
|
C3 |
C6 |
H17 |
110.642 |
|
C3 |
C6 |
H18 |
110.547 |
|
C4 |
C1 |
H9 |
110.263 |
|
C4 |
C8 |
H21 |
110.642 |
|
C4 |
C8 |
H22 |
110.547 |
|
C5 |
C1 |
H9 |
110.263 |
|
C5 |
C7 |
H19 |
110.642 |
|
C5 |
C7 |
H20 |
110.547 |
|
C6 |
C2 |
H10 |
110.263 |
|
C6 |
C3 |
H11 |
110.642 |
|
C6 |
C3 |
H12 |
110.547 |
|
C7 |
C2 |
H10 |
110.263 |
|
C7 |
C5 |
H15 |
110.642 |
|
C7 |
C5 |
H16 |
110.547 |
|
C8 |
C2 |
H10 |
110.263 |
|
C8 |
C4 |
H13 |
110.642 |
|
C8 |
C4 |
H14 |
110.547 |
|
H11 |
C3 |
H12 |
106.957 |
|
H13 |
C4 |
H14 |
106.957 |
|
H15 |
C5 |
H16 |
106.957 |
|
H17 |
C6 |
H18 |
106.957 |
|
H19 |
C7 |
H20 |
106.957 |
|
H21 |
C8 |
H22 |
106.957 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.