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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 ((1r,3r)-1,3-dimethylcyclobutane)
1A' CS
1910171554
InChI=1S/C6H12/c1-5-3-6(2)4-5/h5-6H,3-4H2,1-2H3/t5-,6- INChIKey=WKHRDGKOKYBNDZ-IZLXSQMJSA-N
CID/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2715 |
0.0956 |
1.0735 |
|
1.1055 |
-0.0632 |
0.0956 |
| C2 |
0.2715 |
0.0956 |
-1.0735 |
|
-0.9425 |
0.5813 |
0.0956 |
| C3 |
-0.6635 |
0.6910 |
0.0000 |
|
-0.1992 |
-0.6329 |
0.6910 |
| C4 |
0.8681 |
-0.8417 |
0.0000 |
|
0.2606 |
0.8280 |
-0.8417 |
| C5 |
-0.9158 |
2.1845 |
0.0000 |
|
-0.2749 |
-0.8736 |
2.1845 |
| C6 |
0.2715 |
-2.2392 |
0.0000 |
|
0.0815 |
0.2590 |
-2.2392 |
| H7 |
0.9981 |
0.8315 |
1.4176 |
|
1.6518 |
0.5265 |
0.8315 |
| H8 |
-0.1872 |
-0.3693 |
1.9457 |
|
1.7998 |
-0.7626 |
-0.3693 |
| H9 |
0.9981 |
0.8315 |
-1.4176 |
|
-1.0526 |
1.3776 |
0.8315 |
| H10 |
-0.1872 |
-0.3693 |
-1.9457 |
|
-1.9121 |
0.4055 |
-0.3693 |
| H11 |
-1.6157 |
0.1601 |
0.0000 |
|
-0.4850 |
-1.5412 |
0.1601 |
| H12 |
1.9553 |
-0.9125 |
0.0000 |
|
0.5869 |
1.8651 |
-0.9125 |
| H13 |
0.0255 |
2.7343 |
0.0000 |
|
0.0076 |
0.0243 |
2.7343 |
| H14 |
-0.8178 |
-2.2051 |
0.0000 |
|
-0.2455 |
-0.7801 |
-2.2051 |
| H15 |
-1.4805 |
2.4892 |
-0.8810 |
|
-1.2848 |
-1.1478 |
2.4892 |
| H16 |
-1.4805 |
2.4892 |
0.8810 |
|
0.3960 |
-1.6767 |
2.4892 |
| H17 |
0.5859 |
-2.7973 |
-0.8815 |
|
-0.6650 |
0.8235 |
-2.7973 |
| H18 |
0.5859 |
-2.7973 |
0.8815 |
|
1.0167 |
0.2942 |
-2.7973 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
| 2.1470 |
1.5432 |
1.5449 |
2.6317 |
2.5697 |
1.0899 |
1.0895 |
2.6972 |
3.0890 |
2.1721 |
2.2368 |
2.8594 |
2.7626 |
3.5524 |
2.9726 |
3.5056 |
2.9162 |
| C2 |
2.1470 |
|
1.5432 |
1.5449 |
2.6317 |
2.5697 |
2.6972 |
3.0890 |
1.0899 |
1.0895 |
2.1721 |
2.2368 |
2.8594 |
2.7626 |
2.9726 |
3.5524 |
2.9162 |
3.5056 |
| C3 |
1.5432 |
1.5432 |
| 2.1668 |
1.5147 |
3.0758 |
2.1887 |
2.2664 |
2.1887 |
2.2664 |
1.0902 |
3.0707 |
2.1563 |
2.9002 |
2.1627 |
2.1627 |
3.8087 |
3.8087 |
| C4 |
1.5449 |
1.5449 |
2.1668 |
| 3.5129 |
1.5194 |
2.1969 |
2.2633 |
2.1969 |
2.2633 |
2.6782 |
1.0895 |
3.6740 |
2.1682 |
4.1698 |
4.1698 |
2.1636 |
2.1636 |
| C5 |
2.6317 |
2.6317 |
1.5147 |
3.5129 |
| 4.5803 |
2.7392 |
3.2922 |
2.7392 |
3.2922 |
2.1420 |
4.2231 |
1.0901 |
4.3907 |
1.0899 |
1.0899 |
5.2774 |
5.2774 |
| C6 |
2.5697 |
2.5697 |
3.0758 |
1.5194 |
4.5803 |
| 3.4593 |
2.7373 |
3.4593 |
2.7373 |
3.0526 |
2.1436 |
4.9796 |
1.0899 |
5.1190 |
5.1190 |
1.0897 |
1.0897 |
| H7 |
1.0899 |
2.6972 |
2.1887 |
2.1969 |
2.7392 |
3.4593 |
| 1.7679 |
2.8352 |
3.7627 |
3.0483 |
2.4428 |
2.5644 |
3.8116 |
3.7650 |
3.0297 |
4.3156 |
3.6913 |
| H8 |
1.0895 |
3.0890 |
2.2664 |
2.2633 |
3.2922 |
2.7373 |
1.7679 |
| 3.7627 |
3.8913 |
2.4711 |
2.9446 |
3.6692 |
2.7484 |
4.2230 |
3.3132 |
3.8060 |
2.7614 |
| H9 |
2.6972 |
1.0899 |
2.1887 |
2.1969 |
2.7392 |
3.4593 |
2.8352 |
3.7627 |
| 1.7679 |
3.0483 |
2.4428 |
2.5644 |
3.8116 |
3.0297 |
3.7650 |
3.6913 |
4.3156 |
| H10 |
3.0890 |
1.0895 |
2.2664 |
2.2633 |
3.2922 |
2.7373 |
3.7627 |
3.8913 |
1.7679 |
| 2.4711 |
2.9446 |
3.6692 |
2.7484 |
3.3132 |
4.2230 |
2.7614 |
3.8060 |
| H11 |
2.1721 |
2.1721 |
1.0902 |
2.6782 |
2.1420 |
3.0526 |
3.0483 |
2.4711 |
3.0483 |
2.4711 |
| 3.7286 |
3.0528 |
2.4961 |
2.4938 |
2.4938 |
3.7908 |
3.7908 |
| H12 |
2.2368 |
2.2368 |
3.0707 |
1.0895 |
4.2231 |
2.1436 |
2.4428 |
2.9446 |
2.4428 |
2.9446 |
3.7286 |
| 4.1259 |
3.0596 |
4.9145 |
4.9145 |
2.4910 |
2.4910 |
| H13 |
2.8594 |
2.8594 |
2.1563 |
3.6740 |
1.0901 |
4.9796 |
2.5644 |
3.6692 |
2.5644 |
3.6692 |
3.0528 |
4.1259 |
| 5.0108 |
1.7619 |
1.7619 |
5.6294 |
5.6294 |
| H14 |
2.7626 |
2.7626 |
2.9002 |
2.1682 |
4.3907 |
1.0899 |
3.8116 |
2.7484 |
3.8116 |
2.7484 |
2.4961 |
3.0596 |
5.0108 |
| 4.8220 |
4.8220 |
1.7602 |
1.7602 |
| H15 |
3.5524 |
2.9726 |
2.1627 |
4.1698 |
1.0899 |
5.1190 |
3.7650 |
4.2230 |
3.0297 |
3.3132 |
2.4938 |
4.9145 |
1.7619 |
4.8220 |
| 1.7621 |
5.6760 |
5.9434 |
| H16 |
2.9726 |
3.5524 |
2.1627 |
4.1698 |
1.0899 |
5.1190 |
3.0297 |
3.3132 |
3.7650 |
4.2230 |
2.4938 |
4.9145 |
1.7619 |
4.8220 |
1.7621 |
| 5.9434 |
5.6760 |
| H17 |
3.5056 |
2.9162 |
3.8087 |
2.1636 |
5.2774 |
1.0897 |
4.3156 |
3.8060 |
3.6913 |
2.7614 |
3.7908 |
2.4910 |
5.6294 |
1.7602 |
5.6760 |
5.9434 |
| 1.7630 |
| H18 |
2.9162 |
3.5056 |
3.8087 |
2.1636 |
5.2774 |
1.0897 |
3.6913 |
2.7614 |
4.3156 |
3.8060 |
3.7908 |
2.4910 |
5.6294 |
1.7602 |
5.9434 |
5.6760 |
1.7630 |
|
Maximum atom distance is 5.9434Å
between atoms H15 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C2 |
88.159 |
|
C1 |
C3 |
C5 |
118.779 |
|
C1 |
C4 |
C2 |
88.033 |
|
C1 |
C4 |
C6 |
113.978 |
|
C2 |
C3 |
C5 |
118.779 |
|
C2 |
C4 |
C6 |
113.978 |
|
C3 |
C1 |
C4 |
89.123 |
|
C3 |
C2 |
C4 |
89.123 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.957 |
|
C1 |
C4 |
H12 |
115.132 |
|
C2 |
C3 |
H11 |
109.957 |
|
C2 |
C4 |
H12 |
115.132 |
|
C3 |
C1 |
H7 |
111.283 |
|
C3 |
C1 |
H8 |
117.799 |
|
C3 |
C2 |
H9 |
111.283 |
|
C3 |
C2 |
H10 |
117.799 |
|
C3 |
C5 |
H13 |
110.699 |
|
C3 |
C5 |
H15 |
111.220 |
|
C3 |
C5 |
H16 |
111.220 |
|
C4 |
C1 |
H7 |
111.818 |
|
C4 |
C1 |
H8 |
117.385 |
|
C4 |
C2 |
H9 |
111.818 |
|
C4 |
C2 |
H10 |
117.385 |
|
C4 |
C6 |
H14 |
111.323 |
|
C4 |
C6 |
H17 |
110.968 |
|
C4 |
C6 |
H18 |
110.968 |
|
C5 |
C3 |
H11 |
109.553 |
|
C6 |
C4 |
H12 |
109.392 |
|
H7 |
C1 |
H8 |
108.421 |
|
H9 |
C2 |
H10 |
108.421 |
|
H13 |
C5 |
H15 |
107.842 |
|
H13 |
C5 |
H16 |
107.842 |
|
H14 |
C6 |
H17 |
107.718 |
|
H14 |
C6 |
H18 |
107.718 |
|
H15 |
C5 |
H16 |
107.869 |
|
H17 |
C6 |
H18 |
107.991 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.