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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 C4H6(CH3)2 (1,1-dimethylcyclobutane)
1A' CS
1910171554
InChI=1S/C6H12/c1-6(2)4-3-5-6/h3-5H2,1-2H3 INChIKey=OFZYBEBWCZBCPM-UHFFFAOYSA-N
HF/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0802 |
0.4084 |
0.0000 |
|
0.3871 |
-0.1528 |
0.0000 |
| C2 |
0.2959 |
-1.7666 |
0.0000 |
|
-1.6839 |
0.6107 |
0.0000 |
| C3 |
-0.0802 |
-0.7189 |
1.0946 |
|
-0.7215 |
0.0513 |
1.0946 |
| C4 |
-0.0802 |
-0.7189 |
-1.0946 |
|
-0.7215 |
0.0513 |
-1.0946 |
| C5 |
1.2314 |
1.2188 |
0.0000 |
|
1.4216 |
0.9904 |
0.0000 |
| C6 |
-1.2959 |
1.3488 |
0.0000 |
|
1.0919 |
-1.5187 |
0.0000 |
| H7 |
1.3521 |
-2.0153 |
0.0000 |
|
-1.7372 |
1.6945 |
0.0000 |
| H8 |
-0.2696 |
-2.6918 |
0.0000 |
|
-2.6962 |
0.2221 |
0.0000 |
| H9 |
0.6184 |
-0.5930 |
1.9163 |
|
-0.4713 |
0.7156 |
1.9163 |
| H10 |
0.6184 |
-0.5930 |
-1.9163 |
|
-0.4713 |
0.7156 |
-1.9163 |
| H11 |
-1.0691 |
-0.8906 |
1.5102 |
|
-1.0694 |
-0.8902 |
1.5102 |
| H12 |
-1.0691 |
-0.8906 |
-1.5102 |
|
-1.0694 |
-0.8902 |
-1.5102 |
| H13 |
2.1022 |
0.5667 |
0.0000 |
|
0.9378 |
1.9649 |
0.0000 |
| H14 |
-2.2271 |
0.7866 |
0.0000 |
|
0.3705 |
-2.3327 |
0.0000 |
| H15 |
1.2924 |
1.8555 |
-0.8809 |
|
2.0587 |
0.9352 |
-0.8809 |
| H16 |
1.2924 |
1.8555 |
0.8809 |
|
2.0587 |
0.9352 |
0.8809 |
| H17 |
-1.2929 |
1.9901 |
0.8802 |
|
1.7232 |
-1.6318 |
0.8802 |
| H18 |
-1.2929 |
1.9901 |
-0.8802 |
|
1.7232 |
-1.6318 |
-0.8802 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
| 2.2073 |
1.5713 |
1.5713 |
1.5417 |
1.5370 |
2.8152 |
3.1060 |
2.2723 |
2.2723 |
2.2239 |
2.2239 |
2.1881 |
2.1800 |
2.1803 |
2.1803 |
2.1789 |
2.1789 |
| C2 |
2.2073 |
|
1.5612 |
1.5612 |
3.1286 |
3.4985 |
1.0851 |
1.0843 |
2.2702 |
2.2702 |
2.2161 |
2.2161 |
2.9508 |
3.5895 |
3.8586 |
3.8586 |
4.1728 |
4.1728 |
| C3 |
1.5713 |
1.5612 |
| 2.1892 |
2.5832 |
2.6365 |
2.2204 |
2.2642 |
1.0859 |
3.0935 |
1.0864 |
2.7915 |
2.7592 |
2.8415 |
3.5233 |
2.9252 |
2.9758 |
3.5650 |
| C4 |
1.5713 |
1.5612 |
2.1892 |
| 2.5832 |
2.6365 |
2.2204 |
2.2642 |
3.0935 |
1.0859 |
2.7915 |
1.0864 |
2.7592 |
2.8415 |
2.9252 |
3.5233 |
3.5650 |
2.9758 |
| C5 |
1.5417 |
3.1286 |
2.5832 |
2.5832 |
| 2.5306 |
3.2364 |
4.1888 |
2.7076 |
2.7076 |
3.4673 |
3.4673 |
1.0879 |
3.4854 |
1.0885 |
1.0885 |
2.7824 |
2.7824 |
| C6 |
1.5370 |
3.4985 |
2.6365 |
2.6365 |
2.5306 |
| 4.2812 |
4.1689 |
3.3328 |
3.3328 |
2.7105 |
2.7105 |
3.4869 |
1.0877 |
2.7806 |
2.7806 |
1.0891 |
1.0891 |
| H7 |
2.8152 |
1.0851 |
2.2204 |
2.2204 |
3.2364 |
4.2812 |
| 1.7571 |
2.4967 |
2.4967 |
3.0672 |
3.0672 |
2.6887 |
4.5454 |
3.9701 |
3.9701 |
4.8799 |
4.8799 |
| H8 |
3.1060 |
1.0843 |
2.2642 |
2.2642 |
4.1888 |
4.1689 |
1.7571 |
| 2.9776 |
2.9776 |
2.4828 |
2.4828 |
4.0303 |
3.9914 |
4.8881 |
4.8881 |
4.8726 |
4.8726 |
| H9 |
2.2723 |
2.2702 |
1.0859 |
3.0935 |
2.7076 |
3.3328 |
2.4967 |
2.9776 |
| 3.8327 |
1.7610 |
3.8311 |
2.6868 |
3.6977 |
3.7781 |
2.7425 |
3.3763 |
4.2599 |
| H10 |
2.2723 |
2.2702 |
3.0935 |
1.0859 |
2.7076 |
3.3328 |
2.4967 |
2.9776 |
3.8327 |
| 3.8311 |
1.7610 |
2.6868 |
3.6977 |
2.7425 |
3.7781 |
4.2599 |
3.3763 |
| H11 |
2.2239 |
2.2161 |
1.0864 |
2.7915 |
3.4673 |
2.7105 |
3.0672 |
2.4828 |
1.7610 |
3.8311 |
| 3.0204 |
3.8028 |
2.5366 |
4.3398 |
3.6760 |
2.9572 |
3.7500 |
| H12 |
2.2239 |
2.2161 |
2.7915 |
1.0864 |
3.4673 |
2.7105 |
3.0672 |
2.4828 |
3.8311 |
1.7610 |
3.0204 |
| 3.8028 |
2.5366 |
3.6760 |
4.3398 |
3.7500 |
2.9572 |
| H13 |
2.1881 |
2.9508 |
2.7592 |
2.7592 |
1.0879 |
3.4869 |
2.6887 |
4.0303 |
2.6868 |
2.6868 |
3.8028 |
3.8028 |
| 4.3348 |
1.7586 |
1.7586 |
3.7852 |
3.7852 |
| H14 |
2.1800 |
3.5895 |
2.8415 |
2.8415 |
3.4854 |
1.0877 |
4.5454 |
3.9914 |
3.6977 |
3.6977 |
2.5366 |
2.5366 |
4.3348 |
| 3.7822 |
3.7822 |
1.7595 |
1.7595 |
| H15 |
2.1803 |
3.8586 |
3.5233 |
2.9252 |
1.0885 |
2.7806 |
3.9701 |
4.8881 |
3.7781 |
2.7425 |
4.3398 |
3.6760 |
1.7586 |
3.7822 |
| 1.7617 |
3.1310 |
2.5888 |
| H16 |
2.1803 |
3.8586 |
2.9252 |
3.5233 |
1.0885 |
2.7806 |
3.9701 |
4.8881 |
2.7425 |
3.7781 |
3.6760 |
4.3398 |
1.7586 |
3.7822 |
1.7617 |
| 2.5888 |
3.1310 |
| H17 |
2.1789 |
4.1728 |
2.9758 |
3.5650 |
2.7824 |
1.0891 |
4.8799 |
4.8726 |
3.3763 |
4.2599 |
2.9572 |
3.7500 |
3.7852 |
1.7595 |
3.1310 |
2.5888 |
| 1.7605 |
| H18 |
2.1789 |
4.1728 |
3.5650 |
2.9758 |
2.7824 |
1.0891 |
4.8799 |
4.8726 |
4.2599 |
3.3763 |
3.7500 |
2.9572 |
3.7852 |
1.7595 |
2.5888 |
3.1310 |
1.7605 |
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Maximum atom distance is 4.8881Å
between atoms H8 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C2 |
89.603 |
|
C1 |
C4 |
C2 |
89.603 |
|
C3 |
C1 |
C4 |
88.315 |
|
C3 |
C1 |
C5 |
112.156 |
|
C3 |
C1 |
C6 |
116.036 |
|
C3 |
C2 |
C4 |
89.034 |
|
C4 |
C1 |
C5 |
112.156 |
|
C4 |
C1 |
C6 |
116.036 |
|
C5 |
C1 |
C6 |
110.565 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
116.362 |
|
C1 |
C3 |
H11 |
112.327 |
|
C1 |
C4 |
H10 |
116.362 |
|
C1 |
C4 |
H12 |
112.327 |
|
C1 |
C5 |
H13 |
111.455 |
|
C1 |
C5 |
H15 |
110.799 |
|
C1 |
C5 |
H16 |
110.799 |
|
C1 |
C6 |
H14 |
111.159 |
|
C1 |
C6 |
H17 |
110.985 |
|
C1 |
C6 |
H18 |
110.985 |
|
C2 |
C3 |
H9 |
116.963 |
|
C2 |
C3 |
H11 |
112.421 |
|
C2 |
C4 |
H10 |
116.963 |
|
C2 |
C4 |
H12 |
112.421 |
|
C3 |
C2 |
H7 |
112.845 |
|
C3 |
C2 |
H8 |
116.553 |
|
C4 |
C2 |
H7 |
112.845 |
|
C4 |
C2 |
H8 |
116.553 |
|
H7 |
C2 |
H8 |
108.187 |
|
H9 |
C3 |
H11 |
108.327 |
|
H10 |
C4 |
H12 |
108.327 |
|
H13 |
C5 |
H15 |
107.804 |
|
H13 |
C5 |
H16 |
107.804 |
|
H14 |
C6 |
H17 |
107.859 |
|
H14 |
C6 |
H18 |
107.859 |
|
H15 |
C5 |
H16 |
108.038 |
|
H17 |
C6 |
H18 |
107.846 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.