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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
BLYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9595 |
-1.8283 |
0.0000 |
|
-1.7671 |
-1.0682 |
0.0000 |
| C2 |
-0.0645 |
-0.8265 |
0.0000 |
|
-0.8211 |
-0.1143 |
0.0000 |
| C3 |
-0.5195 |
0.6351 |
0.0000 |
|
0.6653 |
-0.4802 |
0.0000 |
| C4 |
1.4281 |
-1.1117 |
0.0000 |
|
-1.1959 |
1.3584 |
0.0000 |
| C5 |
-0.0645 |
1.3913 |
1.2770 |
|
1.3927 |
0.0196 |
1.2770 |
| C6 |
-0.0645 |
1.3913 |
-1.2770 |
|
1.3927 |
0.0196 |
-1.2770 |
| H7 |
-0.6515 |
-2.8766 |
0.0000 |
|
-2.8320 |
-0.8240 |
0.0000 |
| H8 |
-2.0357 |
-1.6398 |
0.0000 |
|
-1.5139 |
-2.1309 |
0.0000 |
| H9 |
-1.6236 |
0.6244 |
0.0000 |
|
0.7213 |
-1.5830 |
0.0000 |
| H10 |
1.6237 |
-2.1939 |
0.0000 |
|
-2.2879 |
1.4883 |
0.0000 |
| H11 |
1.9280 |
-0.6790 |
-0.8835 |
|
-0.7941 |
1.8835 |
-0.8835 |
| H12 |
1.9280 |
-0.6790 |
0.8835 |
|
-0.7941 |
1.8835 |
0.8835 |
| H13 |
-0.4881 |
2.4085 |
1.2934 |
|
2.4335 |
-0.3418 |
1.2934 |
| H14 |
-0.3950 |
0.8690 |
2.1883 |
|
0.8912 |
-0.3418 |
2.1883 |
| H15 |
1.0320 |
1.4910 |
1.3213 |
|
1.4260 |
1.1202 |
1.3213 |
| H16 |
-0.4881 |
2.4085 |
-1.2934 |
|
2.4335 |
-0.3418 |
-1.2934 |
| H17 |
-0.3950 |
0.8690 |
-2.1883 |
|
0.8912 |
-0.3418 |
-2.1883 |
| H18 |
1.0320 |
1.4910 |
-1.3213 |
|
1.4260 |
1.1202 |
-1.3213 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3434 |
2.5024 |
2.4929 |
3.5774 |
3.5774 |
1.0926 |
1.0925 |
2.5410 |
2.6089 |
3.2310 |
3.2310 |
4.4548 |
3.5189 |
4.0902 |
4.4548 |
3.5189 |
4.0902 |
| C2 |
1.3434 |
|
1.5308 |
1.5196 |
2.5592 |
2.5592 |
2.1325 |
2.1324 |
2.1298 |
2.1725 |
2.1845 |
2.1845 |
3.5096 |
2.7879 |
2.8842 |
3.5096 |
2.7879 |
2.8842 |
| C3 |
2.5024 |
1.5308 |
| 2.6162 |
1.5523 |
1.5523 |
3.5142 |
2.7338 |
1.1042 |
3.5491 |
2.9151 |
2.9151 |
2.1951 |
2.2042 |
2.2103 |
2.1951 |
2.2042 |
2.2103 |
| C4 |
2.4929 |
1.5196 |
2.6162 |
| 3.1818 |
3.1818 |
2.7276 |
3.5038 |
3.5110 |
1.0997 |
1.1035 |
1.1035 |
4.2114 |
3.4692 |
2.9456 |
4.2114 |
3.4692 |
2.9456 |
| C5 |
3.5774 |
2.5592 |
1.5523 |
3.1818 |
| 2.5540 |
4.4933 |
3.8345 |
2.1563 |
4.1634 |
3.5950 |
2.9002 |
1.1019 |
1.1011 |
1.1019 |
2.7966 |
3.5200 |
2.8219 |
| C6 |
3.5774 |
2.5592 |
1.5523 |
3.1818 |
2.5540 |
| 4.4933 |
3.8345 |
2.1563 |
4.1634 |
2.9002 |
3.5950 |
2.7966 |
3.5200 |
2.8219 |
1.1019 |
1.1011 |
1.1019 |
| H7 |
1.0926 |
2.1325 |
3.5142 |
2.7276 |
4.4933 |
4.4933 |
| 1.8562 |
3.6335 |
2.3754 |
3.5020 |
3.5020 |
5.4434 |
4.3455 |
4.8637 |
5.4434 |
4.3455 |
4.8637 |
| H8 |
1.0925 |
2.1324 |
2.7338 |
3.5038 |
3.8345 |
3.8345 |
1.8562 |
| 2.3014 |
3.7010 |
4.1730 |
4.1730 |
4.5228 |
3.7113 |
4.5780 |
4.5228 |
3.7113 |
4.5780 |
| H9 |
2.5410 |
2.1298 |
1.1042 |
3.5110 |
2.1563 |
2.1563 |
3.6335 |
2.3014 |
| 4.2997 |
3.8850 |
3.8850 |
2.4789 |
2.5215 |
3.0902 |
2.4789 |
2.5215 |
3.0902 |
| H10 |
2.6089 |
2.1725 |
3.5491 |
1.0997 |
4.1634 |
4.1634 |
2.3754 |
3.7010 |
4.2997 |
| 1.7799 |
1.7799 |
5.2262 |
4.2713 |
3.9590 |
5.2262 |
4.2713 |
3.9590 |
| H11 |
3.2310 |
2.1845 |
2.9151 |
1.1035 |
3.5950 |
2.9002 |
3.5020 |
4.1730 |
3.8850 |
1.7799 |
| 1.7669 |
4.4842 |
4.1506 |
3.2206 |
3.9418 |
3.0814 |
2.3881 |
| H12 |
3.2310 |
2.1845 |
2.9151 |
1.1035 |
2.9002 |
3.5950 |
3.5020 |
4.1730 |
3.8850 |
1.7799 |
1.7669 |
| 3.9418 |
3.0814 |
2.3881 |
4.4842 |
4.1506 |
3.2206 |
| H13 |
4.4548 |
3.5096 |
2.1951 |
4.2114 |
1.1019 |
2.7966 |
5.4434 |
4.5228 |
2.4789 |
5.2262 |
4.4842 |
3.9418 |
| 1.7831 |
1.7757 |
2.5868 |
3.8080 |
3.1605 |
| H14 |
3.5189 |
2.7879 |
2.2042 |
3.4692 |
1.1011 |
3.5200 |
4.3455 |
3.7113 |
2.5215 |
4.2713 |
4.1506 |
3.0814 |
1.7831 |
| 1.7819 |
3.8080 |
4.3765 |
3.8393 |
| H15 |
4.0902 |
2.8842 |
2.2103 |
2.9456 |
1.1019 |
2.8219 |
4.8637 |
4.5780 |
3.0902 |
3.9590 |
3.2206 |
2.3881 |
1.7757 |
1.7819 |
| 3.1605 |
3.8393 |
2.6425 |
| H16 |
4.4548 |
3.5096 |
2.1951 |
4.2114 |
2.7966 |
1.1019 |
5.4434 |
4.5228 |
2.4789 |
5.2262 |
3.9418 |
4.4842 |
2.5868 |
3.8080 |
3.1605 |
| 1.7831 |
1.7757 |
| H17 |
3.5189 |
2.7879 |
2.2042 |
3.4692 |
3.5200 |
1.1011 |
4.3455 |
3.7113 |
2.5215 |
4.2713 |
3.0814 |
4.1506 |
3.8080 |
4.3765 |
3.8393 |
1.7831 |
| 1.7819 |
| H18 |
4.0902 |
2.8842 |
2.2103 |
2.9456 |
2.8219 |
1.1019 |
4.8637 |
4.5780 |
3.0902 |
3.9590 |
2.3881 |
3.2206 |
3.1605 |
3.8393 |
2.6425 |
1.7757 |
1.7819 |
|
Maximum atom distance is 5.4434Å
between atoms H7 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.929 |
|
C1 |
C2 |
C4 |
120.960 |
|
C2 |
C3 |
C5 |
112.209 |
|
C2 |
C3 |
C6 |
112.209 |
|
C3 |
C2 |
C4 |
118.111 |
|
C5 |
C3 |
C6 |
110.705 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H7 |
121.847 |
|
C2 |
C1 |
H8 |
121.842 |
|
C2 |
C3 |
H9 |
106.738 |
|
C2 |
C4 |
H10 |
111.062 |
|
C2 |
C4 |
H11 |
111.799 |
|
C2 |
C4 |
H12 |
111.799 |
|
C3 |
C5 |
H13 |
110.439 |
|
C3 |
C5 |
H14 |
111.207 |
|
C3 |
C5 |
H15 |
111.641 |
|
C3 |
C6 |
H16 |
110.439 |
|
C3 |
C6 |
H17 |
111.207 |
|
C3 |
C6 |
H18 |
111.641 |
|
C5 |
C3 |
H9 |
107.327 |
|
C6 |
C3 |
H9 |
107.327 |
|
H7 |
C1 |
H8 |
116.311 |
|
H10 |
C4 |
H11 |
107.779 |
|
H10 |
C4 |
H12 |
107.779 |
|
H11 |
C4 |
H12 |
106.379 |
|
H13 |
C5 |
H14 |
108.071 |
|
H13 |
C5 |
H15 |
107.361 |
|
H14 |
C5 |
H15 |
107.961 |
|
H16 |
C6 |
H17 |
108.071 |
|
H16 |
C6 |
H18 |
107.361 |
|
H17 |
C6 |
H18 |
107.961 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.