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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 (cis-1,3-dimethylcyclobutane)
1A1 C2V
1910171554
InChI=1S/C6H12/c1-5-3-6(2)4-5/h5-6H,3-4H2,1-2H3/t5-,6+ INChIKey=WKHRDGKOKYBNDZ-OLQVQODUSA-N
PBEPBE/Def2TZVPP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.0975 |
0.0000 |
-0.4432 |
|
0.0000 |
-1.0975 |
-0.4432 |
| C2 |
1.0975 |
0.0000 |
-0.4432 |
|
0.0000 |
1.0975 |
-0.4432 |
| C3 |
0.0000 |
1.1093 |
-0.4469 |
|
1.1093 |
0.0000 |
-0.4469 |
| C4 |
0.0000 |
-1.1093 |
-0.4469 |
|
-1.1093 |
0.0000 |
-0.4469 |
| C5 |
0.0000 |
2.0628 |
0.7378 |
|
2.0628 |
0.0000 |
0.7378 |
| C6 |
0.0000 |
-2.0628 |
0.7378 |
|
-2.0628 |
0.0000 |
0.7378 |
| H7 |
-1.7251 |
0.0000 |
0.4608 |
|
0.0000 |
-1.7251 |
0.4608 |
| H8 |
-1.7565 |
0.0000 |
-1.3227 |
|
0.0000 |
-1.7565 |
-1.3227 |
| H9 |
1.7251 |
0.0000 |
0.4608 |
|
0.0000 |
1.7251 |
0.4608 |
| H10 |
1.7565 |
0.0000 |
-1.3227 |
|
0.0000 |
1.7565 |
-1.3227 |
| H11 |
0.0000 |
1.6886 |
-1.3832 |
|
1.6886 |
0.0000 |
-1.3832 |
| H12 |
0.0000 |
-1.6886 |
-1.3832 |
|
-1.6886 |
0.0000 |
-1.3832 |
| H13 |
0.0000 |
1.5080 |
1.6889 |
|
1.5080 |
0.0000 |
1.6889 |
| H14 |
0.0000 |
-1.5080 |
1.6889 |
|
-1.5080 |
0.0000 |
1.6889 |
| H15 |
0.8889 |
2.7140 |
0.7353 |
|
2.7140 |
0.8889 |
0.7353 |
| H16 |
-0.8889 |
2.7140 |
0.7353 |
|
2.7140 |
-0.8889 |
0.7353 |
| H17 |
-0.8889 |
-2.7140 |
0.7353 |
|
-2.7140 |
-0.8889 |
0.7353 |
| H18 |
0.8889 |
-2.7140 |
0.7353 |
|
-2.7140 |
0.8889 |
0.7353 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
| 2.1950 |
1.5605 |
1.5605 |
2.6181 |
2.6181 |
1.1005 |
1.0989 |
2.9638 |
2.9864 |
2.2225 |
2.2225 |
2.8328 |
2.8328 |
3.5638 |
2.9661 |
2.9661 |
3.5638 |
| C2 |
2.1950 |
|
1.5605 |
1.5605 |
2.6181 |
2.6181 |
2.9638 |
2.9864 |
1.1005 |
1.0989 |
2.2225 |
2.2225 |
2.8328 |
2.8328 |
2.9661 |
3.5638 |
3.5638 |
2.9661 |
| C3 |
1.5605 |
1.5605 |
| 2.2186 |
1.5207 |
3.3861 |
2.2428 |
2.2545 |
2.2428 |
2.2545 |
1.1010 |
2.9505 |
2.1727 |
3.3782 |
2.1824 |
2.1824 |
4.0994 |
4.0994 |
| C4 |
1.5605 |
1.5605 |
2.2186 |
| 3.3861 |
1.5207 |
2.2428 |
2.2545 |
2.2428 |
2.2545 |
2.9505 |
1.1010 |
3.3782 |
2.1727 |
4.0994 |
4.0994 |
2.1824 |
2.1824 |
| C5 |
2.6181 |
2.6181 |
1.5207 |
3.3861 |
| 4.1255 |
2.7033 |
3.4038 |
2.7033 |
3.4038 |
2.1537 |
4.3095 |
1.1012 |
3.6952 |
1.1019 |
1.1019 |
4.8587 |
4.8587 |
| C6 |
2.6181 |
2.6181 |
3.3861 |
1.5207 |
4.1255 |
| 2.7033 |
3.4038 |
2.7033 |
3.4038 |
4.3095 |
2.1537 |
3.6952 |
1.1012 |
4.8587 |
4.8587 |
1.1019 |
1.1019 |
| H7 |
1.1005 |
2.9638 |
2.2428 |
2.2428 |
2.7033 |
2.7033 |
| 1.7837 |
3.4501 |
3.9117 |
3.0377 |
3.0377 |
2.5996 |
2.5996 |
3.7781 |
2.8531 |
2.8531 |
3.7781 |
| H8 |
1.0989 |
2.9864 |
2.2545 |
2.2545 |
3.4038 |
3.4038 |
1.7837 |
| 3.9117 |
3.5129 |
2.4373 |
2.4373 |
3.7985 |
3.7985 |
4.3126 |
3.5147 |
3.5147 |
4.3126 |
| H9 |
2.9638 |
1.1005 |
2.2428 |
2.2428 |
2.7033 |
2.7033 |
3.4501 |
3.9117 |
| 1.7837 |
3.0377 |
3.0377 |
2.5996 |
2.5996 |
2.8531 |
3.7781 |
3.7781 |
2.8531 |
| H10 |
2.9864 |
1.0989 |
2.2545 |
2.2545 |
3.4038 |
3.4038 |
3.9117 |
3.5129 |
1.7837 |
| 2.4373 |
2.4373 |
3.7985 |
3.7985 |
3.5147 |
4.3126 |
4.3126 |
3.5147 |
| H11 |
2.2225 |
2.2225 |
1.1010 |
2.9505 |
2.1537 |
4.3095 |
3.0377 |
2.4373 |
3.0377 |
2.4373 |
| 3.3773 |
3.0775 |
4.4335 |
2.5159 |
2.5159 |
4.9660 |
4.9660 |
| H12 |
2.2225 |
2.2225 |
2.9505 |
1.1010 |
4.3095 |
2.1537 |
3.0377 |
2.4373 |
3.0377 |
2.4373 |
3.3773 |
| 4.4335 |
3.0775 |
4.9660 |
4.9660 |
2.5159 |
2.5159 |
| H13 |
2.8328 |
2.8328 |
2.1727 |
3.3782 |
1.1012 |
3.6952 |
2.5996 |
3.7985 |
2.5996 |
3.7985 |
3.0775 |
4.4335 |
| 3.0159 |
1.7760 |
1.7760 |
4.4186 |
4.4186 |
| H14 |
2.8328 |
2.8328 |
3.3782 |
2.1727 |
3.6952 |
1.1012 |
2.5996 |
3.7985 |
2.5996 |
3.7985 |
4.4335 |
3.0775 |
3.0159 |
| 4.4186 |
4.4186 |
1.7760 |
1.7760 |
| H15 |
3.5638 |
2.9661 |
2.1824 |
4.0994 |
1.1019 |
4.8587 |
3.7781 |
4.3126 |
2.8531 |
3.5147 |
2.5159 |
4.9660 |
1.7760 |
4.4186 |
| 1.7779 |
5.7117 |
5.4279 |
| H16 |
2.9661 |
3.5638 |
2.1824 |
4.0994 |
1.1019 |
4.8587 |
2.8531 |
3.5147 |
3.7781 |
4.3126 |
2.5159 |
4.9660 |
1.7760 |
4.4186 |
1.7779 |
| 5.4279 |
5.7117 |
| H17 |
2.9661 |
3.5638 |
4.0994 |
2.1824 |
4.8587 |
1.1019 |
2.8531 |
3.5147 |
3.7781 |
4.3126 |
4.9660 |
2.5159 |
4.4186 |
1.7760 |
5.7117 |
5.4279 |
| 1.7779 |
| H18 |
3.5638 |
2.9661 |
4.0994 |
2.1824 |
4.8587 |
1.1019 |
3.7781 |
4.3126 |
2.8531 |
3.5147 |
4.9660 |
2.5159 |
4.4186 |
1.7760 |
5.4279 |
5.7117 |
1.7779 |
|
Maximum atom distance is 5.7117Å
between atoms H15 and H17.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C2 |
89.386 |
|
C1 |
C3 |
C5 |
116.351 |
|
C1 |
C4 |
C2 |
89.386 |
|
C1 |
C4 |
C5 |
48.181 |
|
C2 |
C3 |
C5 |
116.351 |
|
C2 |
C4 |
C6 |
116.351 |
|
C3 |
C1 |
C4 |
90.613 |
|
C3 |
C2 |
C4 |
90.613 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
112.090 |
|
C1 |
C4 |
H12 |
112.090 |
|
C2 |
C3 |
H11 |
112.090 |
|
C2 |
C4 |
H12 |
112.090 |
|
C3 |
C1 |
H7 |
113.766 |
|
C3 |
C1 |
H8 |
114.825 |
|
C3 |
C2 |
H9 |
113.766 |
|
C3 |
C2 |
H10 |
114.825 |
|
C3 |
C5 |
H13 |
110.917 |
|
C3 |
C5 |
H15 |
111.640 |
|
C3 |
C5 |
H16 |
111.640 |
|
C4 |
C1 |
H7 |
113.766 |
|
C4 |
C1 |
H8 |
114.825 |
|
C4 |
C2 |
H9 |
113.766 |
|
C4 |
C2 |
H10 |
114.825 |
|
C4 |
C6 |
H14 |
110.917 |
|
C4 |
C6 |
H17 |
111.640 |
|
C4 |
C6 |
H18 |
111.640 |
|
C5 |
C3 |
H11 |
109.424 |
|
C6 |
C4 |
H12 |
109.424 |
|
H7 |
C1 |
H8 |
108.387 |
|
H9 |
C2 |
H10 |
108.387 |
|
H13 |
C5 |
H15 |
107.438 |
|
H13 |
C5 |
H16 |
107.438 |
|
H14 |
C6 |
H17 |
107.438 |
|
H14 |
C6 |
H18 |
107.438 |
|
H15 |
C5 |
H16 |
107.550 |
|
H17 |
C6 |
H18 |
107.550 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.