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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/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1066 |
0.4010 |
0.0000 |
|
0.3752 |
-0.1771 |
0.0000 |
| C2 |
0.4127 |
-1.7341 |
0.0000 |
|
-1.6315 |
0.7182 |
0.0000 |
| C3 |
-0.1066 |
-0.6860 |
1.1232 |
|
-0.6940 |
0.0187 |
1.1232 |
| C4 |
-0.1066 |
-0.6860 |
-1.1232 |
|
-0.6940 |
0.0187 |
-1.1232 |
| C5 |
1.1240 |
1.3068 |
0.0000 |
|
1.4879 |
0.8703 |
0.0000 |
| C6 |
-1.2829 |
1.3770 |
0.0000 |
|
1.1235 |
-1.5099 |
0.0000 |
| H7 |
1.3404 |
-2.2927 |
0.0000 |
|
-2.0138 |
1.7314 |
0.0000 |
| H8 |
-0.3794 |
-2.4704 |
0.0000 |
|
-2.4983 |
0.0717 |
0.0000 |
| H9 |
0.8868 |
-0.9592 |
1.4618 |
|
-0.7838 |
1.0451 |
1.4618 |
| H10 |
0.8868 |
-0.9592 |
-1.4618 |
|
-0.7838 |
1.0451 |
-1.4618 |
| H11 |
-0.9516 |
-1.3485 |
1.1437 |
|
-1.4978 |
-0.6932 |
1.1437 |
| H12 |
-0.9516 |
-1.3485 |
-1.1437 |
|
-1.4978 |
-0.6932 |
-1.1437 |
| H13 |
2.0488 |
0.7349 |
0.0000 |
|
1.0918 |
1.8830 |
0.0000 |
| H14 |
-2.2369 |
0.8570 |
0.0000 |
|
0.4401 |
-2.3547 |
0.0000 |
| H15 |
1.1323 |
1.9435 |
-0.8788 |
|
2.1156 |
0.7638 |
-0.8788 |
| H16 |
1.1323 |
1.9435 |
0.8788 |
|
2.1156 |
0.7638 |
0.8788 |
| H17 |
-1.2556 |
2.0140 |
0.8786 |
|
1.7550 |
-1.5978 |
0.8786 |
| H18 |
-1.2556 |
2.0140 |
-0.8786 |
|
1.7550 |
-1.5978 |
-0.8786 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
| 2.1974 |
1.5630 |
1.5630 |
1.5281 |
1.5284 |
3.0577 |
2.8843 |
2.2303 |
2.2303 |
2.2545 |
2.2545 |
2.1812 |
2.1785 |
2.1649 |
2.1649 |
2.1666 |
2.1666 |
| C2 |
2.1974 |
| 1.6216 |
1.6216 |
3.1231 |
3.5432 |
1.0829 |
1.0814 |
1.7211 |
1.7211 |
1.8215 |
1.8215 |
2.9619 |
3.7060 |
3.8490 |
3.8490 |
4.1957 |
4.1957 |
| C3 |
1.5630 |
1.6216 |
| 2.2463 |
2.5976 |
2.6270 |
2.4365 |
2.1260 |
1.0846 |
2.7828 |
1.0739 |
2.5083 |
2.8154 |
2.8601 |
3.5295 |
2.9170 |
2.9445 |
3.5521 |
| C4 |
1.5630 |
1.6216 |
2.2463 |
| 2.5976 |
2.6270 |
2.4365 |
2.1260 |
2.7828 |
1.0846 |
2.5083 |
1.0739 |
2.8154 |
2.8601 |
2.9170 |
3.5295 |
3.5521 |
2.9445 |
| C5 |
1.5281 |
3.1231 |
2.5976 |
2.5976 |
| 2.4079 |
3.6060 |
4.0654 |
2.7070 |
2.7070 |
3.5590 |
3.5590 |
1.0874 |
3.3909 |
1.0852 |
1.0852 |
2.6333 |
2.6333 |
| C6 |
1.5284 |
3.5432 |
2.6270 |
2.6270 |
2.4079 |
| 4.5109 |
3.9521 |
3.5075 |
3.5075 |
2.9742 |
2.9742 |
3.3930 |
1.0866 |
2.6318 |
2.6318 |
1.0856 |
1.0856 |
| H7 |
3.0577 |
1.0829 |
2.4365 |
2.4365 |
3.6060 |
4.5109 |
| 1.7290 |
2.0300 |
2.0300 |
2.7300 |
2.7300 |
3.1093 |
4.7663 |
4.3313 |
4.3313 |
5.1048 |
5.1048 |
| H8 |
2.8843 |
1.0814 |
2.1260 |
2.1260 |
4.0654 |
3.9521 |
1.7290 |
| 2.4544 |
2.4544 |
1.7012 |
1.7012 |
4.0212 |
3.8108 |
4.7476 |
4.7476 |
4.6529 |
4.6529 |
| H9 |
2.2303 |
1.7211 |
1.0846 |
2.7828 |
2.7070 |
3.5075 |
2.0300 |
2.4544 |
| 2.9237 |
1.9060 |
3.2125 |
2.5213 |
3.8979 |
3.7369 |
2.9708 |
3.7108 |
4.3483 |
| H10 |
2.2303 |
1.7211 |
2.7828 |
1.0846 |
2.7070 |
3.5075 |
2.0300 |
2.4544 |
2.9237 |
| 3.2125 |
1.9060 |
2.5213 |
3.8979 |
2.9708 |
3.7369 |
4.3483 |
3.7108 |
| H11 |
2.2545 |
1.8215 |
1.0739 |
2.5083 |
3.5590 |
2.9742 |
2.7300 |
1.7012 |
1.9060 |
3.2125 |
| 2.2874 |
3.8277 |
2.7972 |
4.3898 |
3.9051 |
3.3866 |
3.9356 |
| H12 |
2.2545 |
1.8215 |
2.5083 |
1.0739 |
3.5590 |
2.9742 |
2.7300 |
1.7012 |
3.2125 |
1.9060 |
2.2874 |
| 3.8277 |
2.7972 |
3.9051 |
4.3898 |
3.9356 |
3.3866 |
| H13 |
2.1812 |
2.9619 |
2.8154 |
2.8154 |
1.0874 |
3.3930 |
3.1093 |
4.0212 |
2.5213 |
2.5213 |
3.8277 |
3.8277 |
| 4.2875 |
1.7530 |
1.7530 |
3.6507 |
3.6507 |
| H14 |
2.1785 |
3.7060 |
2.8601 |
2.8601 |
3.3909 |
1.0866 |
4.7663 |
3.8108 |
3.8979 |
3.8979 |
2.7972 |
2.7972 |
4.2875 |
| 3.6475 |
3.6475 |
1.7532 |
1.7532 |
| H15 |
2.1649 |
3.8490 |
3.5295 |
2.9170 |
1.0852 |
2.6318 |
4.3313 |
4.7476 |
3.7369 |
2.9708 |
4.3898 |
3.9051 |
1.7530 |
3.6475 |
| 1.7576 |
2.9657 |
2.3889 |
| H16 |
2.1649 |
3.8490 |
2.9170 |
3.5295 |
1.0852 |
2.6318 |
4.3313 |
4.7476 |
2.9708 |
3.7369 |
3.9051 |
4.3898 |
1.7530 |
3.6475 |
1.7576 |
| 2.3889 |
2.9657 |
| H17 |
2.1666 |
4.1957 |
2.9445 |
3.5521 |
2.6333 |
1.0856 |
5.1048 |
4.6529 |
3.7108 |
4.3483 |
3.3866 |
3.9356 |
3.6507 |
1.7532 |
2.9657 |
2.3889 |
| 1.7573 |
| H18 |
2.1666 |
4.1957 |
3.5521 |
2.9445 |
2.6333 |
1.0856 |
5.1048 |
4.6529 |
4.3483 |
3.7108 |
3.9356 |
3.3866 |
3.6507 |
1.7532 |
2.3889 |
2.9657 |
1.7573 |
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Maximum atom distance is 5.1048Å
between atoms H7 and H17.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C2 |
87.237 |
|
C1 |
C4 |
C2 |
87.237 |
|
C3 |
C1 |
C4 |
91.875 |
|
C3 |
C1 |
C5 |
114.347 |
|
C3 |
C1 |
C6 |
116.366 |
|
C3 |
C2 |
C4 |
87.674 |
|
C4 |
C1 |
C5 |
114.347 |
|
C4 |
C1 |
C6 |
116.366 |
|
C5 |
C1 |
C6 |
103.957 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
113.550 |
|
C1 |
C3 |
H11 |
116.278 |
|
C1 |
C4 |
H10 |
113.550 |
|
C1 |
C4 |
H12 |
116.278 |
|
C1 |
C5 |
H13 |
111.910 |
|
C1 |
C5 |
H15 |
110.728 |
|
C1 |
C5 |
H16 |
110.728 |
|
C1 |
C6 |
H14 |
111.720 |
|
C1 |
C6 |
H17 |
110.816 |
|
C1 |
C6 |
H18 |
110.816 |
|
C2 |
C3 |
H9 |
76.122 |
|
C2 |
C3 |
H11 |
82.329 |
|
C2 |
C4 |
H10 |
76.122 |
|
C2 |
C4 |
H12 |
82.329 |
|
C3 |
C2 |
H7 |
127.423 |
|
C3 |
C2 |
H8 |
101.858 |
|
C4 |
C2 |
H7 |
127.423 |
|
C4 |
C2 |
H8 |
101.858 |
|
H7 |
C2 |
H8 |
106.044 |
|
H9 |
C3 |
H11 |
124.014 |
|
H10 |
C4 |
H12 |
124.014 |
|
H13 |
C5 |
H15 |
107.581 |
|
H13 |
C5 |
H16 |
107.581 |
|
H14 |
C6 |
H17 |
107.632 |
|
H14 |
C6 |
H18 |
107.632 |
|
H15 |
C5 |
H16 |
108.153 |
|
H17 |
C6 |
H18 |
108.066 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.