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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 C6H12 (Cyclohexane)
1A1g Chair
1910171554
InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2 INChIKey=XDTMQSROBMDMFD-UHFFFAOYSA-N
MP3=FULL/6-31+G**
Point group is D3d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
-1.4613 |
0.2273 |
|
-1.3267 |
0.6126 |
0.2273 |
| C2 |
-1.2655 |
0.7307 |
0.2273 |
|
0.1328 |
-1.4553 |
0.2273 |
| C3 |
1.2655 |
0.7307 |
0.2273 |
|
1.1939 |
0.8427 |
0.2273 |
| C4 |
0.0000 |
1.4613 |
-0.2273 |
|
1.3267 |
-0.6126 |
-0.2273 |
| C5 |
-1.2655 |
-0.7307 |
-0.2273 |
|
-1.1939 |
-0.8427 |
-0.2273 |
| C6 |
1.2655 |
-0.7307 |
-0.2273 |
|
-0.1328 |
1.4553 |
-0.2273 |
| H7 |
0.0000 |
-1.5287 |
1.3185 |
|
-1.3879 |
0.6409 |
1.3185 |
| H8 |
-1.3239 |
0.7644 |
1.3185 |
|
0.1390 |
-1.5224 |
1.3185 |
| H9 |
1.3239 |
0.7644 |
1.3185 |
|
1.2490 |
0.8815 |
1.3185 |
| H10 |
0.0000 |
1.5287 |
-1.3185 |
|
1.3879 |
-0.6409 |
-1.3185 |
| H11 |
-1.3239 |
-0.7644 |
-1.3185 |
|
-1.2490 |
-0.8815 |
-1.3185 |
| H12 |
1.3239 |
-0.7644 |
-1.3185 |
|
-0.1390 |
1.5224 |
-1.3185 |
| H13 |
0.0000 |
-2.4879 |
-0.1430 |
|
-2.2587 |
1.0429 |
-0.1430 |
| H14 |
-2.1546 |
1.2439 |
-0.1430 |
|
0.2261 |
-2.4776 |
-0.1430 |
| H15 |
2.1546 |
1.2439 |
-0.1430 |
|
2.0326 |
1.4346 |
-0.1430 |
| H16 |
0.0000 |
2.4879 |
0.1430 |
|
2.2587 |
-1.0429 |
0.1430 |
| H17 |
-2.1546 |
-1.2439 |
0.1430 |
|
-2.0326 |
-1.4346 |
0.1430 |
| H18 |
2.1546 |
-1.2439 |
0.1430 |
|
-0.2261 |
2.4776 |
0.1430 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
| 2.5311 |
2.5311 |
2.9578 |
1.5304 |
1.5304 |
1.0933 |
2.8102 |
2.8102 |
3.3660 |
2.1513 |
2.1513 |
1.0913 |
3.4782 |
3.4782 |
3.9501 |
2.1671 |
2.1671 |
| C2 |
2.5311 |
| 2.5311 |
1.5304 |
1.5304 |
2.9578 |
2.8102 |
1.0933 |
2.8102 |
2.1513 |
2.1513 |
3.3660 |
3.4782 |
1.0913 |
3.4782 |
2.1671 |
2.1671 |
3.9501 |
| C3 |
2.5311 |
2.5311 |
|
1.5304 |
2.9578 |
1.5304 |
2.8102 |
2.8102 |
1.0933 |
2.1513 |
3.3660 |
2.1513 |
3.4782 |
3.4782 |
1.0913 |
2.1671 |
3.9501 |
2.1671 |
| C4 |
2.9578 |
1.5304 |
1.5304 |
| 2.5311 |
2.5311 |
3.3660 |
2.1513 |
2.1513 |
1.0933 |
2.8102 |
2.8102 |
3.9501 |
2.1671 |
2.1671 |
1.0913 |
3.4782 |
3.4782 |
| C5 |
1.5304 |
1.5304 |
2.9578 |
2.5311 |
| 2.5311 |
2.1513 |
2.1513 |
3.3660 |
2.8102 |
1.0933 |
2.8102 |
2.1671 |
2.1671 |
3.9501 |
3.4782 |
1.0913 |
3.4782 |
| C6 |
1.5304 |
2.9578 |
1.5304 |
2.5311 |
2.5311 |
| 2.1513 |
3.3660 |
2.1513 |
2.8102 |
2.8102 |
1.0933 |
2.1671 |
3.9501 |
2.1671 |
3.4782 |
3.4782 |
1.0913 |
| H7 |
1.0933 |
2.8102 |
2.8102 |
3.3660 |
2.1513 |
2.1513 |
| 2.6478 |
2.6478 |
4.0376 |
3.0481 |
3.0481 |
1.7481 |
3.8034 |
3.8034 |
4.1851 |
2.4709 |
2.4709 |
| H8 |
2.8102 |
1.0933 |
2.8102 |
2.1513 |
2.1513 |
3.3660 |
2.6478 |
| 2.6478 |
3.0481 |
3.0481 |
4.0376 |
3.8034 |
1.7481 |
3.8034 |
2.4709 |
2.4709 |
4.1851 |
| H9 |
2.8102 |
2.8102 |
1.0933 |
2.1513 |
3.3660 |
2.1513 |
2.6478 |
2.6478 |
| 3.0481 |
4.0376 |
3.0481 |
3.8034 |
3.8034 |
1.7481 |
2.4709 |
4.1851 |
2.4709 |
| H10 |
3.3660 |
2.1513 |
2.1513 |
1.0933 |
2.8102 |
2.8102 |
4.0376 |
3.0481 |
3.0481 |
| 2.6478 |
2.6478 |
4.1851 |
2.4709 |
2.4709 |
1.7481 |
3.8034 |
3.8034 |
| H11 |
2.1513 |
2.1513 |
3.3660 |
2.8102 |
1.0933 |
2.8102 |
3.0481 |
3.0481 |
4.0376 |
2.6478 |
| 2.6478 |
2.4709 |
2.4709 |
4.1851 |
3.8034 |
1.7481 |
3.8034 |
| H12 |
2.1513 |
3.3660 |
2.1513 |
2.8102 |
2.8102 |
1.0933 |
3.0481 |
4.0376 |
3.0481 |
2.6478 |
2.6478 |
| 2.4709 |
4.1851 |
2.4709 |
3.8034 |
3.8034 |
1.7481 |
| H13 |
1.0913 |
3.4782 |
3.4782 |
3.9501 |
2.1671 |
2.1671 |
1.7481 |
3.8034 |
3.8034 |
4.1851 |
2.4709 |
2.4709 |
| 4.3091 |
4.3091 |
4.9840 |
2.5043 |
2.5043 |
| H14 |
3.4782 |
1.0913 |
3.4782 |
2.1671 |
2.1671 |
3.9501 |
3.8034 |
1.7481 |
3.8034 |
2.4709 |
2.4709 |
4.1851 |
4.3091 |
| 4.3091 |
2.5043 |
2.5043 |
4.9840 |
| H15 |
3.4782 |
3.4782 |
1.0913 |
2.1671 |
3.9501 |
2.1671 |
3.8034 |
3.8034 |
1.7481 |
2.4709 |
4.1851 |
2.4709 |
4.3091 |
4.3091 |
| 2.5043 |
4.9840 |
2.5043 |
| H16 |
3.9501 |
2.1671 |
2.1671 |
1.0913 |
3.4782 |
3.4782 |
4.1851 |
2.4709 |
2.4709 |
1.7481 |
3.8034 |
3.8034 |
4.9840 |
2.5043 |
2.5043 |
| 4.3091 |
4.3091 |
| H17 |
2.1671 |
2.1671 |
3.9501 |
3.4782 |
1.0913 |
3.4782 |
2.4709 |
2.4709 |
4.1851 |
3.8034 |
1.7481 |
3.8034 |
2.5043 |
2.5043 |
4.9840 |
4.3091 |
| 4.3091 |
| H18 |
2.1671 |
3.9501 |
2.1671 |
3.4782 |
3.4782 |
1.0913 |
2.4709 |
4.1851 |
2.4709 |
3.8034 |
3.8034 |
1.7481 |
2.5043 |
4.9840 |
2.5043 |
4.3091 |
4.3091 |
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Maximum atom distance is 4.9840Å
between atoms H13 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C2 |
111.570 |
|
C1 |
C6 |
C3 |
111.570 |
|
C2 |
C4 |
C3 |
111.570 |
|
C4 |
C2 |
C5 |
111.570 |
|
C4 |
C3 |
C6 |
111.570 |
|
C5 |
C1 |
C6 |
111.570 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H11 |
109.021 |
|
C1 |
C5 |
H17 |
110.384 |
|
C1 |
C6 |
H12 |
109.021 |
|
C1 |
C6 |
H18 |
110.384 |
|
C2 |
C4 |
H10 |
109.021 |
|
C2 |
C4 |
H16 |
110.384 |
|
C2 |
C5 |
H11 |
109.021 |
|
C2 |
C5 |
H17 |
110.384 |
|
C3 |
C4 |
H10 |
109.021 |
|
C3 |
C4 |
H16 |
110.384 |
|
C3 |
C6 |
H12 |
109.021 |
|
C3 |
C6 |
H18 |
110.384 |
|
C4 |
C2 |
H8 |
109.021 |
|
C4 |
C2 |
H14 |
110.384 |
|
C4 |
C3 |
H9 |
109.021 |
|
C4 |
C3 |
H15 |
110.384 |
|
C5 |
C1 |
H7 |
109.021 |
|
C5 |
C1 |
H13 |
110.384 |
|
C5 |
C2 |
H8 |
109.021 |
|
C5 |
C2 |
H14 |
110.384 |
|
C6 |
C1 |
H7 |
109.021 |
|
C6 |
C1 |
H13 |
110.384 |
|
C6 |
C3 |
H9 |
109.021 |
|
C6 |
C3 |
H15 |
110.384 |
|
H7 |
C1 |
H13 |
106.300 |
|
H8 |
C2 |
H14 |
106.300 |
|
H9 |
C3 |
H15 |
106.300 |
|
H10 |
C4 |
H16 |
106.300 |
|
H11 |
C5 |
H17 |
106.300 |
|
H12 |
C6 |
H18 |
106.300 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.