|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C6H12 (2,3-dimethylbut-1-ene)
1A' C2
1910171554
InChI=1S/C6H12/c1-5(2)6(3)4/h6H,1H2,2-4H3 INChIKey=OWWIWYDDISJUMY-UHFFFAOYSA-N
HF/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9478 |
-1.8007 |
0.0000 |
|
-1.8571 |
-0.8318 |
0.0000 |
| C2 |
-0.0642 |
-0.8205 |
0.0000 |
|
-0.8229 |
-0.0121 |
0.0000 |
| C3 |
-0.5122 |
0.6309 |
0.0000 |
|
0.5971 |
-0.5512 |
0.0000 |
| C4 |
1.4156 |
-1.1106 |
0.0000 |
|
-1.0186 |
1.4831 |
0.0000 |
| C5 |
-0.0642 |
1.3779 |
1.2613 |
|
1.3711 |
-0.1514 |
1.2613 |
| C6 |
-0.0642 |
1.3779 |
-1.2613 |
|
1.3711 |
-0.1514 |
-1.2613 |
| H7 |
-0.6472 |
-2.8322 |
0.0000 |
|
-2.8675 |
-0.4664 |
0.0000 |
| H8 |
-2.0048 |
-1.6077 |
0.0000 |
|
-1.7315 |
-1.8989 |
0.0000 |
| H9 |
-1.5962 |
0.6196 |
0.0000 |
|
0.5172 |
-1.6323 |
0.0000 |
| H10 |
1.5985 |
-2.1761 |
0.0000 |
|
-2.0704 |
1.7332 |
0.0000 |
| H11 |
1.9005 |
-0.6875 |
-0.8724 |
|
-0.5657 |
1.9402 |
-0.8724 |
| H12 |
1.9005 |
-0.6875 |
0.8724 |
|
-0.5657 |
1.9402 |
0.8724 |
| H13 |
-0.4952 |
2.3726 |
1.2797 |
|
2.3365 |
-0.6446 |
1.2797 |
| H14 |
-0.3820 |
0.8581 |
2.1572 |
|
0.8321 |
-0.4356 |
2.1572 |
| H15 |
1.0131 |
1.4901 |
1.3011 |
|
1.5513 |
0.9166 |
1.3011 |
| H16 |
-0.4952 |
2.3726 |
-1.2797 |
|
2.3365 |
-0.6446 |
-1.2797 |
| H17 |
-0.3820 |
0.8581 |
-2.1572 |
|
0.8321 |
-0.4356 |
-2.1572 |
| H18 |
1.0131 |
1.4901 |
-1.3011 |
|
1.5513 |
0.9166 |
-1.3011 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3197 |
2.4703 |
2.4621 |
3.5320 |
3.5320 |
1.0744 |
1.0745 |
2.5057 |
2.5738 |
3.1801 |
3.1801 |
4.3885 |
3.4702 |
4.0457 |
4.3885 |
3.4702 |
4.0457 |
| C2 |
1.3197 |
|
1.5190 |
1.5080 |
2.5345 |
2.5345 |
2.0945 |
2.0942 |
2.1026 |
2.1453 |
2.1538 |
2.1538 |
3.4669 |
2.7517 |
2.8622 |
3.4669 |
2.7517 |
2.8622 |
| C3 |
2.4703 |
1.5190 |
| 2.5979 |
1.5328 |
1.5328 |
3.4657 |
2.6906 |
1.0840 |
3.5120 |
2.8845 |
2.8845 |
2.1614 |
2.1730 |
2.1812 |
2.1614 |
2.1730 |
2.1812 |
| C4 |
2.4621 |
1.5080 |
2.5979 |
| 3.1581 |
3.1581 |
2.6869 |
3.4564 |
3.4734 |
1.0811 |
1.0840 |
1.0840 |
4.1739 |
3.4294 |
2.9357 |
4.1739 |
3.4294 |
2.9357 |
| C5 |
3.5320 |
2.5345 |
1.5328 |
3.1581 |
| 2.5225 |
4.4335 |
3.7777 |
2.1243 |
4.1215 |
3.5607 |
2.8770 |
1.0842 |
1.0835 |
1.0839 |
2.7625 |
3.4724 |
2.7819 |
| C6 |
3.5320 |
2.5345 |
1.5328 |
3.1581 |
2.5225 |
| 4.4335 |
3.7777 |
2.1243 |
4.1215 |
2.8770 |
3.5607 |
2.7625 |
3.4724 |
2.7819 |
1.0842 |
1.0835 |
1.0839 |
| H7 |
1.0744 |
2.0945 |
3.4657 |
2.6869 |
4.4335 |
4.4335 |
| 1.8283 |
3.5799 |
2.3396 |
3.4426 |
3.4426 |
5.3620 |
4.2827 |
4.8095 |
5.3620 |
4.2827 |
4.8095 |
| H8 |
1.0745 |
2.0942 |
2.6906 |
3.4564 |
3.7777 |
3.7777 |
1.8283 |
| 2.2645 |
3.6479 |
4.1060 |
4.1060 |
4.4452 |
3.6561 |
4.5163 |
4.4452 |
3.6561 |
4.5163 |
| H9 |
2.5057 |
2.1026 |
1.0840 |
3.4734 |
2.1243 |
2.1243 |
3.5799 |
2.2645 |
| 4.2453 |
3.8336 |
3.8336 |
2.4337 |
2.4869 |
3.0429 |
2.4337 |
2.4869 |
3.0429 |
| H10 |
2.5738 |
2.1453 |
3.5120 |
1.0811 |
4.1215 |
4.1215 |
2.3396 |
3.6479 |
4.2453 |
| 1.7516 |
1.7516 |
5.1683 |
4.2169 |
3.9340 |
5.1683 |
4.2169 |
3.9340 |
| H11 |
3.1801 |
2.1538 |
2.8845 |
1.0840 |
3.5607 |
2.8770 |
3.4426 |
4.1060 |
3.8336 |
1.7516 |
| 1.7448 |
4.4424 |
4.0960 |
3.2021 |
3.9076 |
3.0413 |
2.3902 |
| H12 |
3.1801 |
2.1538 |
2.8845 |
1.0840 |
2.8770 |
3.5607 |
3.4426 |
4.1060 |
3.8336 |
1.7516 |
1.7448 |
| 3.9076 |
3.0413 |
2.3902 |
4.4424 |
4.0960 |
3.2021 |
| H13 |
4.3885 |
3.4669 |
2.1614 |
4.1739 |
1.0842 |
2.7625 |
5.3620 |
4.4452 |
2.4337 |
5.1683 |
4.4424 |
3.9076 |
| 1.7540 |
1.7476 |
2.5594 |
3.7575 |
3.1168 |
| H14 |
3.4702 |
2.7517 |
2.1730 |
3.4294 |
1.0835 |
3.4724 |
4.2827 |
3.6561 |
2.4869 |
4.2169 |
4.0960 |
3.0413 |
1.7540 |
| 1.7546 |
3.7575 |
4.3144 |
3.7823 |
| H15 |
4.0457 |
2.8622 |
2.1812 |
2.9357 |
1.0839 |
2.7819 |
4.8095 |
4.5163 |
3.0429 |
3.9340 |
3.2021 |
2.3902 |
1.7476 |
1.7546 |
| 3.1168 |
3.7823 |
2.6022 |
| H16 |
4.3885 |
3.4669 |
2.1614 |
4.1739 |
2.7625 |
1.0842 |
5.3620 |
4.4452 |
2.4337 |
5.1683 |
3.9076 |
4.4424 |
2.5594 |
3.7575 |
3.1168 |
| 1.7540 |
1.7476 |
| H17 |
3.4702 |
2.7517 |
2.1730 |
3.4294 |
3.4724 |
1.0835 |
4.2827 |
3.6561 |
2.4869 |
4.2169 |
3.0413 |
4.0960 |
3.7575 |
4.3144 |
3.7823 |
1.7540 |
| 1.7546 |
| H18 |
4.0457 |
2.8622 |
2.1812 |
2.9357 |
2.7819 |
1.0839 |
4.8095 |
4.5163 |
3.0429 |
3.9340 |
2.3902 |
3.2021 |
3.1168 |
3.7823 |
2.6022 |
1.7476 |
1.7546 |
|
Maximum atom distance is 5.3620Å
between atoms H7 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.812 |
|
C1 |
C2 |
C4 |
120.944 |
|
C2 |
C3 |
C5 |
112.301 |
|
C2 |
C3 |
C6 |
112.301 |
|
C3 |
C2 |
C4 |
118.244 |
|
C5 |
C3 |
C6 |
110.738 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H7 |
121.718 |
|
C2 |
C1 |
H8 |
121.687 |
|
C2 |
C3 |
H9 |
106.560 |
|
C2 |
C4 |
H10 |
110.829 |
|
C2 |
C4 |
H11 |
111.336 |
|
C2 |
C4 |
H12 |
111.336 |
|
C3 |
C5 |
H13 |
110.178 |
|
C3 |
C5 |
H14 |
111.151 |
|
C3 |
C5 |
H15 |
111.789 |
|
C3 |
C6 |
H16 |
110.178 |
|
C3 |
C6 |
H17 |
111.151 |
|
C3 |
C6 |
H18 |
111.789 |
|
C5 |
C3 |
H9 |
107.297 |
|
C6 |
C3 |
H9 |
107.297 |
|
H7 |
C1 |
H8 |
116.595 |
|
H10 |
C4 |
H11 |
107.999 |
|
H10 |
C4 |
H12 |
107.999 |
|
H11 |
C4 |
H12 |
107.175 |
|
H13 |
C5 |
H14 |
108.031 |
|
H13 |
C5 |
H15 |
107.430 |
|
H14 |
C5 |
H15 |
108.108 |
|
H16 |
C6 |
H17 |
108.031 |
|
H16 |
C6 |
H18 |
107.430 |
|
H17 |
C6 |
H18 |
108.108 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.