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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 (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
PBEPBEultrafine/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.7696 |
-1.0782 |
0.0000 |
|
-1.1759 |
-1.7063 |
0.0000 |
| C2 |
-0.4871 |
-0.6693 |
0.0000 |
|
-0.6956 |
-0.4488 |
0.0000 |
| C3 |
-0.1324 |
0.8200 |
0.0000 |
|
0.8112 |
-0.1782 |
0.0000 |
| C4 |
0.6647 |
-1.6614 |
0.0000 |
|
-1.6214 |
0.7569 |
0.0000 |
| C5 |
0.6647 |
1.2108 |
1.2724 |
|
1.2462 |
0.5956 |
1.2724 |
| C6 |
0.6647 |
1.2108 |
-1.2724 |
|
1.2462 |
0.5956 |
-1.2724 |
| H7 |
-2.0349 |
-2.1407 |
0.0000 |
|
-2.2516 |
-1.9115 |
0.0000 |
| H8 |
-2.5981 |
-0.3618 |
0.0000 |
|
-0.5071 |
-2.5736 |
0.0000 |
| H9 |
-1.0847 |
1.3861 |
0.0000 |
|
1.3230 |
-1.1608 |
0.0000 |
| H10 |
0.2862 |
-2.6973 |
0.0000 |
|
-2.6770 |
0.4372 |
0.0000 |
| H11 |
1.3045 |
-1.5251 |
-0.8918 |
|
-1.4494 |
1.3881 |
-0.8918 |
| H12 |
1.3045 |
-1.5251 |
0.8918 |
|
-1.4494 |
1.3881 |
0.8918 |
| H13 |
0.8488 |
2.3004 |
1.2854 |
|
2.3444 |
0.7183 |
1.2854 |
| H14 |
0.1047 |
0.9352 |
2.1831 |
|
0.9396 |
0.0521 |
2.1831 |
| H15 |
1.6431 |
0.6983 |
1.2894 |
|
0.7895 |
1.6013 |
1.2894 |
| H16 |
0.8488 |
2.3004 |
-1.2854 |
|
2.3444 |
0.7183 |
-1.2854 |
| H17 |
0.1047 |
0.9352 |
-2.1831 |
|
0.9396 |
0.0521 |
-2.1831 |
| H18 |
1.6431 |
0.6983 |
-1.2894 |
|
0.7895 |
1.6013 |
-1.2894 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3461 |
2.5067 |
2.5031 |
3.5755 |
3.5755 |
1.0951 |
1.0953 |
2.5577 |
2.6169 |
3.2319 |
3.2319 |
4.4635 |
3.5118 |
4.0578 |
4.4635 |
3.5118 |
4.0578 |
| C2 |
1.3461 |
|
1.5309 |
1.5202 |
2.5456 |
2.5456 |
2.1356 |
2.1332 |
2.1405 |
2.1705 |
2.1767 |
2.1767 |
3.5008 |
2.7732 |
2.8409 |
3.5008 |
2.7732 |
2.8409 |
| C3 |
2.5067 |
1.5309 |
| 2.6062 |
1.5514 |
1.5514 |
3.5193 |
2.7342 |
1.1079 |
3.5421 |
2.8912 |
2.8912 |
2.1924 |
2.1989 |
2.1977 |
2.1924 |
2.1989 |
2.1977 |
| C4 |
2.5031 |
1.5202 |
2.6062 |
| 3.1414 |
3.1414 |
2.7418 |
3.5120 |
3.5139 |
1.1029 |
1.1061 |
1.1061 |
4.1691 |
3.4383 |
2.8615 |
4.1691 |
3.4383 |
2.8615 |
| C5 |
3.5755 |
2.5456 |
1.5514 |
3.1414 |
| 2.5448 |
4.4877 |
3.8389 |
2.1702 |
4.1274 |
3.5466 |
2.8353 |
1.1051 |
1.1040 |
1.1047 |
2.7863 |
3.5113 |
2.7898 |
| C6 |
3.5755 |
2.5456 |
1.5514 |
3.1414 |
2.5448 |
| 4.4877 |
3.8389 |
2.1702 |
4.1274 |
2.8353 |
3.5466 |
2.7863 |
3.5113 |
2.7898 |
1.1051 |
1.1040 |
1.1047 |
| H7 |
1.0951 |
2.1356 |
3.5193 |
2.7418 |
4.4877 |
4.4877 |
| 1.8659 |
3.6526 |
2.3870 |
3.5109 |
3.5109 |
5.4490 |
4.3365 |
4.8219 |
5.4490 |
4.3365 |
4.8219 |
| H8 |
1.0953 |
2.1332 |
2.7342 |
3.5120 |
3.8389 |
3.8389 |
1.8659 |
| 2.3120 |
3.7113 |
4.1688 |
4.1688 |
4.5409 |
3.7085 |
4.5579 |
4.5409 |
3.7085 |
4.5579 |
| H9 |
2.5577 |
2.1405 |
1.1079 |
3.5139 |
2.1702 |
2.1702 |
3.6526 |
2.3120 |
| 4.3074 |
3.8702 |
3.8702 |
2.4953 |
2.5266 |
3.0946 |
2.4953 |
2.5266 |
3.0946 |
| H10 |
2.6169 |
2.1705 |
3.5421 |
1.1029 |
4.1274 |
4.1274 |
2.3870 |
3.7113 |
4.3074 |
| 1.7906 |
1.7906 |
5.1909 |
4.2419 |
3.8774 |
5.1909 |
4.2419 |
3.8774 |
| H11 |
3.2319 |
2.1767 |
2.8912 |
1.1061 |
3.5466 |
2.8353 |
3.5109 |
4.1688 |
3.8702 |
1.7906 |
| 1.7837 |
4.4252 |
4.1167 |
3.1331 |
3.8726 |
3.0265 |
2.2839 |
| H12 |
3.2319 |
2.1767 |
2.8912 |
1.1061 |
2.8353 |
3.5466 |
3.5109 |
4.1688 |
3.8702 |
1.7906 |
1.7837 |
| 3.8726 |
3.0265 |
2.2839 |
4.4252 |
4.1167 |
3.1331 |
| H13 |
4.4635 |
3.5008 |
2.1924 |
4.1691 |
1.1051 |
2.7863 |
5.4490 |
4.5409 |
2.4953 |
5.1909 |
4.4252 |
3.8726 |
| 1.7953 |
1.7882 |
2.5708 |
3.8010 |
3.1349 |
| H14 |
3.5118 |
2.7732 |
2.1989 |
3.4383 |
1.1040 |
3.5113 |
4.3365 |
3.7085 |
2.5266 |
4.2419 |
4.1167 |
3.0265 |
1.7953 |
| 1.7948 |
3.8010 |
4.3661 |
3.8054 |
| H15 |
4.0578 |
2.8409 |
2.1977 |
2.8615 |
1.1047 |
2.7898 |
4.8219 |
4.5579 |
3.0946 |
3.8774 |
3.1331 |
2.2839 |
1.7882 |
1.7948 |
| 3.1349 |
3.8054 |
2.5789 |
| H16 |
4.4635 |
3.5008 |
2.1924 |
4.1691 |
2.7863 |
1.1051 |
5.4490 |
4.5409 |
2.4953 |
5.1909 |
3.8726 |
4.4252 |
2.5708 |
3.8010 |
3.1349 |
| 1.7953 |
1.7882 |
| H17 |
3.5118 |
2.7732 |
2.1989 |
3.4383 |
3.5113 |
1.1040 |
4.3365 |
3.7085 |
2.5266 |
4.2419 |
3.0265 |
4.1167 |
3.8010 |
4.3661 |
3.8054 |
1.7953 |
| 1.7948 |
| H18 |
4.0578 |
2.8409 |
2.1977 |
2.8615 |
2.7898 |
1.1047 |
4.8219 |
4.5579 |
3.0946 |
3.8774 |
2.2839 |
3.1331 |
3.1349 |
3.8054 |
2.5789 |
1.7882 |
1.7948 |
|
Maximum atom distance is 5.4490Å
between atoms H7 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
121.085 |
|
C1 |
C2 |
C4 |
121.574 |
|
C2 |
C3 |
C5 |
111.353 |
|
C2 |
C3 |
C6 |
111.353 |
|
C3 |
C2 |
C4 |
117.341 |
|
C5 |
C3 |
C6 |
110.196 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H7 |
121.707 |
|
C2 |
C1 |
H8 |
121.461 |
|
C2 |
C3 |
H9 |
107.333 |
|
C2 |
C4 |
H10 |
110.674 |
|
C2 |
C4 |
H11 |
110.970 |
|
C2 |
C4 |
H12 |
110.970 |
|
C3 |
C5 |
H13 |
110.098 |
|
C3 |
C5 |
H14 |
110.677 |
|
C3 |
C5 |
H15 |
110.539 |
|
C3 |
C6 |
H16 |
110.098 |
|
C3 |
C6 |
H17 |
110.677 |
|
C3 |
C6 |
H18 |
110.539 |
|
C5 |
C3 |
H9 |
108.231 |
|
C6 |
C3 |
H9 |
108.231 |
|
H7 |
C1 |
H8 |
116.831 |
|
H10 |
C4 |
H11 |
108.315 |
|
H10 |
C4 |
H12 |
108.315 |
|
H11 |
C4 |
H12 |
107.477 |
|
H13 |
C5 |
H14 |
108.715 |
|
H13 |
C5 |
H15 |
108.038 |
|
H14 |
C5 |
H15 |
108.705 |
|
H16 |
C6 |
H17 |
108.715 |
|
H16 |
C6 |
H18 |
108.038 |
|
H17 |
C6 |
H18 |
108.705 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.