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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)
1A twist boat
1910171554
InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2 INChIKey=XDTMQSROBMDMFD-UHFFFAOYSA-N
CCD/cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.2222 |
-0.6603 |
0.3931 |
|
0.6605 |
-1.2220 |
0.3931 |
| C2 |
0.0001 |
1.5282 |
-0.0001 |
|
-1.5282 |
-0.0001 |
-0.0001 |
| C3 |
1.2222 |
-0.6605 |
-0.3929 |
|
0.6603 |
1.2223 |
-0.3929 |
| C4 |
1.2222 |
0.6603 |
0.3931 |
|
-0.6605 |
1.2220 |
0.3931 |
| C5 |
-0.0001 |
-1.5282 |
-0.0001 |
|
1.5282 |
0.0001 |
-0.0001 |
| C6 |
-1.2222 |
0.6605 |
-0.3929 |
|
-0.6603 |
-1.2223 |
-0.3929 |
| H7 |
-1.1898 |
-0.4290 |
1.4758 |
|
0.4292 |
-1.1897 |
1.4758 |
| H8 |
-0.2666 |
2.1911 |
0.8445 |
|
-2.1911 |
-0.2669 |
0.8445 |
| H9 |
2.1587 |
-1.2219 |
-0.2231 |
|
1.2216 |
2.1589 |
-0.2231 |
| H10 |
1.1898 |
0.4290 |
1.4758 |
|
-0.4292 |
1.1897 |
1.4758 |
| H11 |
0.2666 |
-2.1911 |
0.8445 |
|
2.1911 |
0.2669 |
0.8445 |
| H12 |
-2.1587 |
1.2219 |
-0.2231 |
|
-1.2216 |
-2.1589 |
-0.2231 |
| H13 |
-2.1588 |
-1.2216 |
0.2235 |
|
1.2220 |
-2.1586 |
0.2235 |
| H14 |
0.2671 |
2.1906 |
-0.8451 |
|
-2.1906 |
0.2667 |
-0.8451 |
| H15 |
1.1901 |
-0.4291 |
-1.4757 |
|
0.4289 |
1.1902 |
-1.4757 |
| H16 |
2.1588 |
1.2216 |
0.2235 |
|
-1.2220 |
2.1586 |
0.2235 |
| H17 |
-0.2671 |
-2.1906 |
-0.8451 |
|
2.1906 |
-0.2667 |
-0.8451 |
| H18 |
-1.1901 |
0.4291 |
-1.4757 |
|
-0.4289 |
-1.1902 |
-1.4757 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
| 2.5374 |
2.5676 |
2.7783 |
1.5495 |
1.5370 |
1.1077 |
3.0410 |
3.4821 |
2.8595 |
2.1825 |
2.1908 |
1.1051 |
3.4465 |
3.0602 |
3.8732 |
2.1879 |
2.1634 |
| C2 |
2.5374 |
| 2.5373 |
1.5495 |
3.0563 |
1.5496 |
2.7249 |
1.1064 |
3.5032 |
2.1913 |
3.8233 |
2.1918 |
3.5032 |
1.1064 |
2.7248 |
2.1918 |
3.8229 |
2.1913 |
| C3 |
2.5676 |
2.5373 |
|
1.5370 |
1.5496 |
2.7784 |
3.0599 |
3.4466 |
1.1051 |
2.1634 |
2.1880 |
3.8733 |
3.4822 |
3.0406 |
1.1077 |
2.1908 |
2.1825 |
2.8598 |
| C4 |
2.7783 |
1.5495 |
1.5370 |
| 2.5374 |
2.5676 |
2.8595 |
2.1825 |
2.1908 |
1.1077 |
3.0410 |
3.4821 |
3.8732 |
2.1879 |
2.1634 |
1.1051 |
3.4465 |
3.0602 |
| C5 |
1.5495 |
3.0563 |
1.5496 |
2.5374 |
| 2.5373 |
2.1913 |
3.8233 |
2.1918 |
2.7249 |
1.1064 |
3.5032 |
2.1918 |
3.8229 |
2.1913 |
3.5032 |
1.1064 |
2.7248 |
| C6 |
1.5370 |
1.5496 |
2.7784 |
2.5676 |
2.5373 |
| 2.1634 |
2.1880 |
3.8733 |
3.0599 |
3.4466 |
1.1051 |
2.1908 |
2.1825 |
2.8598 |
3.4822 |
3.0406 |
1.1077 |
| H7 |
1.1077 |
2.7249 |
3.0599 |
2.8595 |
2.1913 |
2.1634 |
| 2.8489 |
3.8376 |
2.5296 |
2.3716 |
2.5594 |
1.7708 |
3.7910 |
3.7915 |
3.9378 |
3.0563 |
3.0737 |
| H8 |
3.0410 |
1.1064 |
3.4466 |
2.1825 |
3.8233 |
2.1880 |
2.8489 |
| 4.3209 |
2.3716 |
4.4146 |
2.3789 |
3.9514 |
1.7719 |
3.7909 |
2.6848 |
4.6962 |
3.0563 |
| H9 |
3.4821 |
3.5032 |
1.1051 |
2.1908 |
2.1918 |
3.8733 |
3.8376 |
4.3209 |
| 2.5594 |
2.3789 |
4.9611 |
4.3405 |
3.9510 |
1.7708 |
2.4840 |
2.6851 |
3.9382 |
| H10 |
2.8595 |
2.1913 |
2.1634 |
1.1077 |
2.7249 |
3.0599 |
2.5296 |
2.3716 |
2.5594 |
| 2.8489 |
3.8376 |
3.9378 |
3.0563 |
3.0737 |
1.7708 |
3.7910 |
3.7915 |
| H11 |
2.1825 |
3.8233 |
2.1880 |
3.0410 |
1.1064 |
3.4466 |
2.3716 |
4.4146 |
2.3789 |
2.8489 |
| 4.3209 |
2.6848 |
4.6962 |
3.0563 |
3.9514 |
1.7719 |
3.7909 |
| H12 |
2.1908 |
2.1918 |
3.8733 |
3.4821 |
3.5032 |
1.1051 |
2.5594 |
2.3789 |
4.9611 |
3.8376 |
4.3209 |
| 2.4840 |
2.6851 |
3.9382 |
4.3405 |
3.9510 |
1.7708 |
| H13 |
1.1051 |
3.5032 |
3.4822 |
3.8732 |
2.1918 |
2.1908 |
1.7708 |
3.9514 |
4.3405 |
3.9378 |
2.6848 |
2.4840 |
| 4.3209 |
3.8380 |
4.9610 |
2.3790 |
2.5594 |
| H14 |
3.4465 |
1.1064 |
3.0406 |
2.1879 |
3.8229 |
2.1825 |
3.7910 |
1.7719 |
3.9510 |
3.0563 |
4.6962 |
2.6851 |
4.3209 |
| 2.8482 |
2.3790 |
4.4136 |
2.3714 |
| H15 |
3.0602 |
2.7248 |
1.1077 |
2.1634 |
2.1913 |
2.8598 |
3.7915 |
3.7909 |
1.7708 |
3.0737 |
3.0563 |
3.9382 |
3.8380 |
2.8482 |
| 2.5594 |
2.3714 |
2.5302 |
| H16 |
3.8732 |
2.1918 |
2.1908 |
1.1051 |
3.5032 |
3.4822 |
3.9378 |
2.6848 |
2.4840 |
1.7708 |
3.9514 |
4.3405 |
4.9610 |
2.3790 |
2.5594 |
| 4.3209 |
3.8380 |
| H17 |
2.1879 |
3.8229 |
2.1825 |
3.4465 |
1.1064 |
3.0406 |
3.0563 |
4.6962 |
2.6851 |
3.7910 |
1.7719 |
3.9510 |
2.3790 |
4.4136 |
2.3714 |
4.3209 |
| 2.8482 |
| H18 |
2.1634 |
2.1913 |
2.8598 |
3.0602 |
2.7248 |
1.1077 |
3.0737 |
3.0563 |
3.9382 |
3.7915 |
3.7909 |
1.7708 |
2.5594 |
2.3714 |
2.5302 |
3.8380 |
2.8482 |
|
Maximum atom distance is 4.9611Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C2 |
55.945 |
|
C1 |
C6 |
C3 |
65.884 |
|
C2 |
C4 |
C3 |
110.582 |
|
C4 |
C2 |
C5 |
55.945 |
|
C4 |
C3 |
C6 |
65.884 |
|
C5 |
C1 |
C6 |
110.582 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H11 |
109.390 |
|
C1 |
C5 |
H17 |
109.806 |
|
C1 |
C6 |
H12 |
110.979 |
|
C1 |
C6 |
H18 |
108.685 |
|
C2 |
C4 |
H10 |
109.996 |
|
C2 |
C4 |
H16 |
110.184 |
|
C2 |
C5 |
H11 |
126.813 |
|
C2 |
C5 |
H17 |
126.780 |
|
C3 |
C4 |
H10 |
108.687 |
|
C3 |
C4 |
H16 |
110.979 |
|
C3 |
C6 |
H12 |
170.800 |
|
C3 |
C6 |
H18 |
82.834 |
|
C4 |
C2 |
H8 |
109.390 |
|
C4 |
C2 |
H14 |
109.806 |
|
C4 |
C3 |
H9 |
110.979 |
|
C4 |
C3 |
H15 |
108.685 |
|
C5 |
C1 |
H7 |
109.996 |
|
C5 |
C1 |
H13 |
110.184 |
|
C5 |
C2 |
H8 |
126.813 |
|
C5 |
C2 |
H14 |
126.780 |
|
C6 |
C1 |
H7 |
108.687 |
|
C6 |
C1 |
H13 |
110.979 |
|
C6 |
C3 |
H9 |
170.800 |
|
C6 |
C3 |
H15 |
82.834 |
|
H7 |
C1 |
H13 |
106.312 |
|
H8 |
C2 |
H14 |
106.407 |
|
H9 |
C3 |
H15 |
106.312 |
|
H10 |
C4 |
H16 |
106.312 |
|
H11 |
C5 |
H17 |
106.407 |
|
H12 |
C6 |
H18 |
106.312 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.