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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
B1B95/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2588 |
0.0873 |
1.0825 |
|
1.1077 |
-0.1086 |
0.0873 |
| C2 |
0.2588 |
0.0873 |
-1.0825 |
|
-0.9388 |
0.5978 |
0.0873 |
| C3 |
-0.6647 |
0.7093 |
0.0000 |
|
-0.2169 |
-0.6283 |
0.7093 |
| C4 |
0.8564 |
-0.8559 |
0.0000 |
|
0.2795 |
0.8095 |
-0.8559 |
| C5 |
-0.8687 |
2.2126 |
0.0000 |
|
-0.2835 |
-0.8211 |
2.2126 |
| C6 |
0.2588 |
-2.2555 |
0.0000 |
|
0.0844 |
0.2446 |
-2.2555 |
| H7 |
0.9922 |
0.8109 |
1.4503 |
|
1.6947 |
0.4646 |
0.8109 |
| H8 |
-0.2223 |
-0.3874 |
1.9411 |
|
1.7623 |
-0.8435 |
-0.3874 |
| H9 |
0.9922 |
0.8109 |
-1.4503 |
|
-1.0471 |
1.4111 |
0.8109 |
| H10 |
-0.2223 |
-0.3874 |
-1.9411 |
|
-1.9074 |
0.4233 |
-0.3874 |
| H11 |
-1.6376 |
0.2066 |
0.0000 |
|
-0.5344 |
-1.5479 |
0.2066 |
| H12 |
1.9476 |
-0.9235 |
0.0000 |
|
0.6355 |
1.8410 |
-0.9235 |
| H13 |
0.0951 |
2.7318 |
0.0000 |
|
0.0310 |
0.0899 |
2.7318 |
| H14 |
-0.8354 |
-2.2137 |
0.0000 |
|
-0.2726 |
-0.7897 |
-2.2137 |
| H15 |
-1.4253 |
2.5367 |
-0.8847 |
|
-1.3014 |
-1.0586 |
2.5367 |
| H16 |
-1.4253 |
2.5367 |
0.8847 |
|
0.3711 |
-1.6360 |
2.5367 |
| H17 |
0.5725 |
-2.8161 |
-0.8857 |
|
-0.6504 |
0.8302 |
-2.8161 |
| H18 |
0.5725 |
-2.8161 |
0.8857 |
|
1.0240 |
0.2521 |
-2.8161 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
| 2.1649 |
1.5529 |
1.5551 |
2.6382 |
2.5807 |
1.0940 |
1.0927 |
2.7343 |
3.0982 |
2.1868 |
2.2462 |
2.8622 |
2.7683 |
3.5645 |
2.9791 |
3.5216 |
2.9269 |
| C2 |
2.1649 |
|
1.5529 |
1.5551 |
2.6382 |
2.5807 |
2.7343 |
3.0982 |
1.0940 |
1.0927 |
2.1868 |
2.2462 |
2.8622 |
2.7683 |
2.9791 |
3.5645 |
2.9269 |
3.5216 |
| C3 |
1.5529 |
1.5529 |
| 2.1826 |
1.5171 |
3.1053 |
2.2043 |
2.2730 |
2.2043 |
2.2730 |
1.0950 |
3.0806 |
2.1605 |
2.9280 |
2.1681 |
2.1681 |
3.8397 |
3.8397 |
| C4 |
1.5551 |
1.5551 |
2.1826 |
| 3.5202 |
1.5218 |
2.2136 |
2.2696 |
2.2136 |
2.2696 |
2.7109 |
1.0933 |
3.6676 |
2.1694 |
4.1832 |
4.1832 |
2.1697 |
2.1697 |
| C5 |
2.6382 |
2.6382 |
1.5171 |
3.5202 |
| 4.6081 |
2.7442 |
3.3084 |
2.7442 |
3.3084 |
2.1483 |
4.2150 |
1.0948 |
4.4265 |
1.0944 |
1.0944 |
5.3056 |
5.3056 |
| C6 |
2.5807 |
2.5807 |
3.1053 |
1.5218 |
4.6081 |
| 3.4705 |
2.7366 |
3.4705 |
2.7366 |
3.1078 |
2.1508 |
4.9899 |
1.0950 |
5.1560 |
5.1560 |
1.0942 |
1.0942 |
| H7 |
1.0940 |
2.7343 |
2.2043 |
2.2136 |
2.7442 |
3.4705 |
| 1.7753 |
2.9006 |
3.7964 |
3.0633 |
2.4545 |
2.5686 |
3.8200 |
3.7782 |
3.0237 |
4.3346 |
3.6946 |
| H8 |
1.0927 |
3.0982 |
2.2730 |
2.2696 |
3.3084 |
2.7366 |
1.7753 |
| 3.7964 |
3.8822 |
2.4747 |
2.9603 |
3.6875 |
2.7348 |
4.2406 |
3.3338 |
3.8107 |
2.7648 |
| H9 |
2.7343 |
1.0940 |
2.2043 |
2.2136 |
2.7442 |
3.4705 |
2.9006 |
3.7964 |
| 1.7753 |
3.0633 |
2.4545 |
2.5686 |
3.8200 |
3.0237 |
3.7782 |
3.6946 |
4.3346 |
| H10 |
3.0982 |
1.0927 |
2.2730 |
2.2696 |
3.3084 |
2.7366 |
3.7964 |
3.8822 |
1.7753 |
| 2.4747 |
2.9603 |
3.6875 |
2.7348 |
3.3338 |
4.2406 |
2.7648 |
3.8107 |
| H11 |
2.1868 |
2.1868 |
1.0950 |
2.7109 |
2.1483 |
3.1078 |
3.0633 |
2.4747 |
3.0633 |
2.4747 |
| 3.7591 |
3.0625 |
2.5498 |
2.5014 |
2.5014 |
3.8478 |
3.8478 |
| H12 |
2.2462 |
2.2462 |
3.0806 |
1.0933 |
4.2150 |
2.1508 |
2.4545 |
2.9603 |
2.4545 |
2.9603 |
3.7591 |
| 4.0979 |
3.0675 |
4.9125 |
4.9125 |
2.5014 |
2.5014 |
| H13 |
2.8622 |
2.8622 |
2.1605 |
3.6676 |
1.0948 |
4.9899 |
2.5686 |
3.6875 |
2.5686 |
3.6875 |
3.0625 |
4.0979 |
| 5.0323 |
1.7699 |
1.7699 |
5.6384 |
5.6384 |
| H14 |
2.7683 |
2.7683 |
2.9280 |
2.1694 |
4.4265 |
1.0950 |
3.8200 |
2.7348 |
3.8200 |
2.7348 |
2.5498 |
3.0675 |
5.0323 |
| 4.8680 |
4.8680 |
1.7691 |
1.7691 |
| H15 |
3.5645 |
2.9791 |
2.1681 |
4.1832 |
1.0944 |
5.1560 |
3.7782 |
4.2406 |
3.0237 |
3.3338 |
2.5014 |
4.9125 |
1.7699 |
4.8680 |
| 1.7694 |
5.7135 |
5.9815 |
| H16 |
2.9791 |
3.5645 |
2.1681 |
4.1832 |
1.0944 |
5.1560 |
3.0237 |
3.3338 |
3.7782 |
4.2406 |
2.5014 |
4.9125 |
1.7699 |
4.8680 |
1.7694 |
| 5.9815 |
5.7135 |
| H17 |
3.5216 |
2.9269 |
3.8397 |
2.1697 |
5.3056 |
1.0942 |
4.3346 |
3.8107 |
3.6946 |
2.7648 |
3.8478 |
2.5014 |
5.6384 |
1.7691 |
5.7135 |
5.9815 |
| 1.7714 |
| H18 |
2.9269 |
3.5216 |
3.8397 |
2.1697 |
5.3056 |
1.0942 |
3.6946 |
2.7648 |
4.3346 |
3.8107 |
3.8478 |
2.5014 |
5.6384 |
1.7691 |
5.9815 |
5.7135 |
1.7714 |
|
Maximum atom distance is 5.9815Å
between atoms H15 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C2 |
88.384 |
|
C1 |
C3 |
C5 |
118.481 |
|
C1 |
C4 |
C2 |
88.224 |
|
C1 |
C4 |
C6 |
114.006 |
|
C2 |
C3 |
C5 |
118.481 |
|
C2 |
C4 |
C6 |
114.006 |
|
C3 |
C1 |
C4 |
89.213 |
|
C3 |
C2 |
C4 |
89.213 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
110.149 |
|
C1 |
C4 |
H12 |
114.903 |
|
C2 |
C3 |
H11 |
110.149 |
|
C2 |
C4 |
H12 |
114.903 |
|
C3 |
C1 |
H7 |
111.595 |
|
C3 |
C1 |
H8 |
117.385 |
|
C3 |
C2 |
H9 |
111.595 |
|
C3 |
C2 |
H10 |
117.385 |
|
C3 |
C5 |
H13 |
110.585 |
|
C3 |
C5 |
H15 |
111.215 |
|
C3 |
C5 |
H16 |
111.215 |
|
C4 |
C1 |
H7 |
112.184 |
|
C4 |
C1 |
H8 |
116.917 |
|
C4 |
C2 |
H9 |
112.184 |
|
C4 |
C2 |
H10 |
116.917 |
|
C4 |
C6 |
H14 |
110.939 |
|
C4 |
C6 |
H17 |
111.015 |
|
C4 |
C6 |
H18 |
111.015 |
|
C5 |
C3 |
H11 |
109.598 |
|
C6 |
C4 |
H12 |
109.576 |
|
H7 |
C1 |
H8 |
108.558 |
|
H9 |
C2 |
H10 |
108.558 |
|
H13 |
C5 |
H15 |
107.901 |
|
H13 |
C5 |
H16 |
107.901 |
|
H14 |
C6 |
H17 |
107.821 |
|
H14 |
C6 |
H18 |
107.821 |
|
H15 |
C5 |
H16 |
107.881 |
|
H17 |
C6 |
H18 |
108.091 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.