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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
B97D3/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9534 |
-1.8179 |
0.0000 |
|
-1.7603 |
-1.0561 |
0.0000 |
| C2 |
-0.0633 |
-0.8194 |
0.0000 |
|
-0.8145 |
-0.1102 |
0.0000 |
| C3 |
-0.5182 |
0.6294 |
0.0000 |
|
0.6581 |
-0.4813 |
0.0000 |
| C4 |
1.4186 |
-1.0926 |
0.0000 |
|
-1.1721 |
1.3537 |
0.0000 |
| C5 |
-0.0633 |
1.3767 |
1.2656 |
|
1.3781 |
0.0157 |
1.2656 |
| C6 |
-0.0633 |
1.3767 |
-1.2656 |
|
1.3781 |
0.0157 |
-1.2656 |
| H7 |
-0.6425 |
-2.8599 |
0.0000 |
|
-2.8184 |
-0.8053 |
0.0000 |
| H8 |
-2.0235 |
-1.6247 |
0.0000 |
|
-1.5061 |
-2.1133 |
0.0000 |
| H9 |
-1.6155 |
0.6168 |
0.0000 |
|
0.7083 |
-1.5776 |
0.0000 |
| H10 |
1.6203 |
-2.1668 |
0.0000 |
|
-2.2561 |
1.4935 |
0.0000 |
| H11 |
1.9061 |
-0.6558 |
-0.8796 |
|
-0.7640 |
1.8654 |
-0.8796 |
| H12 |
1.9061 |
-0.6558 |
0.8796 |
|
-0.7640 |
1.8654 |
0.8796 |
| H13 |
-0.4938 |
2.3837 |
1.2882 |
|
2.4080 |
-0.3564 |
1.2882 |
| H14 |
-0.3791 |
0.8477 |
2.1704 |
|
0.8681 |
-0.3299 |
2.1704 |
| H15 |
1.0263 |
1.4834 |
1.2954 |
|
1.4222 |
1.1096 |
1.2954 |
| H16 |
-0.4938 |
2.3837 |
-1.2882 |
|
2.4080 |
-0.3564 |
-1.2882 |
| H17 |
-0.3791 |
0.8477 |
-2.1704 |
|
0.8681 |
-0.3299 |
-2.1704 |
| H18 |
1.0263 |
1.4834 |
-1.2954 |
|
1.4222 |
1.1096 |
-1.2954 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3377 |
2.4858 |
2.4805 |
3.5496 |
3.5496 |
1.0874 |
1.0874 |
2.5231 |
2.5973 |
3.2096 |
3.2096 |
4.4186 |
3.4852 |
4.0615 |
4.4186 |
3.4852 |
4.0615 |
| C2 |
1.3377 |
|
1.5186 |
1.5069 |
2.5347 |
2.5347 |
2.1211 |
2.1192 |
2.1147 |
2.1563 |
2.1631 |
2.1631 |
3.4792 |
2.7550 |
2.8580 |
3.4792 |
2.7550 |
2.8580 |
| C3 |
2.4858 |
1.5186 |
| 2.5916 |
1.5385 |
1.5385 |
3.4916 |
2.7106 |
1.0974 |
3.5202 |
2.8814 |
2.8814 |
2.1766 |
2.1858 |
2.1892 |
2.1766 |
2.1858 |
2.1892 |
| C4 |
2.4805 |
1.5069 |
2.5916 |
| 3.1457 |
3.1457 |
2.7150 |
3.4830 |
3.4825 |
1.0929 |
1.0964 |
1.0964 |
4.1715 |
3.4216 |
2.9100 |
4.1715 |
3.4216 |
2.9100 |
| C5 |
3.5496 |
2.5347 |
1.5385 |
3.1457 |
| 2.5312 |
4.4594 |
3.8016 |
2.1421 |
4.1222 |
3.5513 |
2.8563 |
1.0954 |
1.0946 |
1.0952 |
2.7787 |
3.4908 |
2.7852 |
| C6 |
3.5496 |
2.5347 |
1.5385 |
3.1457 |
2.5312 |
| 4.4594 |
3.8016 |
2.1421 |
4.1222 |
2.8563 |
3.5513 |
2.7787 |
3.4908 |
2.7852 |
1.0954 |
1.0946 |
1.0952 |
| H7 |
1.0874 |
2.1211 |
3.4916 |
2.7150 |
4.4594 |
4.4594 |
| 1.8529 |
3.6103 |
2.3665 |
3.4824 |
3.4824 |
5.4016 |
4.3043 |
4.8299 |
5.4016 |
4.3043 |
4.8299 |
| H8 |
1.0874 |
2.1192 |
2.7106 |
3.4830 |
3.8016 |
3.8016 |
1.8529 |
| 2.2783 |
3.6839 |
4.1418 |
4.1418 |
4.4795 |
3.6780 |
4.5431 |
4.4795 |
3.6780 |
4.5431 |
| H9 |
2.5231 |
2.1147 |
1.0974 |
3.4825 |
2.1421 |
2.1421 |
3.6103 |
2.2783 |
| 4.2684 |
3.8465 |
3.8465 |
2.4576 |
2.5085 |
3.0673 |
2.4576 |
2.5085 |
3.0673 |
| H10 |
2.5973 |
2.1563 |
3.5202 |
1.0929 |
4.1222 |
4.1222 |
2.3665 |
3.6839 |
4.2684 |
| 1.7716 |
1.7716 |
5.1803 |
4.2185 |
3.9185 |
5.1803 |
4.2185 |
3.9185 |
| H11 |
3.2096 |
2.1631 |
2.8814 |
1.0964 |
3.5513 |
2.8563 |
3.4824 |
4.1418 |
3.8465 |
1.7716 |
| 1.7592 |
4.4382 |
4.0970 |
3.1750 |
3.8942 |
3.0248 |
2.3502 |
| H12 |
3.2096 |
2.1631 |
2.8814 |
1.0964 |
2.8563 |
3.5513 |
3.4824 |
4.1418 |
3.8465 |
1.7716 |
1.7592 |
| 3.8942 |
3.0248 |
2.3502 |
4.4382 |
4.0970 |
3.1750 |
| H13 |
4.4186 |
3.4792 |
2.1766 |
4.1715 |
1.0954 |
2.7787 |
5.4016 |
4.4795 |
2.4576 |
5.1803 |
4.4382 |
3.8942 |
| 1.7749 |
1.7667 |
2.5765 |
3.7861 |
3.1299 |
| H14 |
3.4852 |
2.7550 |
2.1858 |
3.4216 |
1.0946 |
3.4908 |
4.3043 |
3.6780 |
2.5085 |
4.2185 |
4.0970 |
3.0248 |
1.7749 |
| 1.7733 |
3.7861 |
4.3408 |
3.7935 |
| H15 |
4.0615 |
2.8580 |
2.1892 |
2.9100 |
1.0952 |
2.7852 |
4.8299 |
4.5431 |
3.0673 |
3.9185 |
3.1750 |
2.3502 |
1.7667 |
1.7733 |
| 3.1299 |
3.7935 |
2.5908 |
| H16 |
4.4186 |
3.4792 |
2.1766 |
4.1715 |
2.7787 |
1.0954 |
5.4016 |
4.4795 |
2.4576 |
5.1803 |
3.8942 |
4.4382 |
2.5765 |
3.7861 |
3.1299 |
| 1.7749 |
1.7667 |
| H17 |
3.4852 |
2.7550 |
2.1858 |
3.4216 |
3.4908 |
1.0946 |
4.3043 |
3.6780 |
2.5085 |
4.2185 |
3.0248 |
4.0970 |
3.7861 |
4.3408 |
3.7935 |
1.7749 |
| 1.7733 |
| H18 |
4.0615 |
2.8580 |
2.1892 |
2.9100 |
2.7852 |
1.0952 |
4.8299 |
4.5431 |
3.0673 |
3.9185 |
2.3502 |
3.1750 |
3.1299 |
3.7935 |
2.5908 |
1.7667 |
1.7733 |
|
Maximum atom distance is 5.4016Å
between atoms H7 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.855 |
|
C1 |
C2 |
C4 |
121.271 |
|
C2 |
C3 |
C5 |
112.014 |
|
C2 |
C3 |
C6 |
112.014 |
|
C3 |
C2 |
C4 |
117.874 |
|
C5 |
C3 |
C6 |
110.696 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H7 |
121.667 |
|
C2 |
C1 |
H8 |
121.479 |
|
C2 |
C3 |
H9 |
106.768 |
|
C2 |
C4 |
H10 |
111.078 |
|
C2 |
C4 |
H11 |
111.410 |
|
C2 |
C4 |
H12 |
111.410 |
|
C3 |
C5 |
H13 |
110.321 |
|
C3 |
C5 |
H14 |
111.099 |
|
C3 |
C5 |
H15 |
111.335 |
|
C3 |
C6 |
H16 |
110.321 |
|
C3 |
C6 |
H17 |
111.099 |
|
C3 |
C6 |
H18 |
111.335 |
|
C5 |
C3 |
H9 |
107.531 |
|
C6 |
C3 |
H9 |
107.531 |
|
H7 |
C1 |
H8 |
116.854 |
|
H10 |
C4 |
H11 |
108.030 |
|
H10 |
C4 |
H12 |
108.030 |
|
H11 |
C4 |
H12 |
106.686 |
|
H13 |
C5 |
H14 |
108.288 |
|
H13 |
C5 |
H15 |
107.508 |
|
H14 |
C5 |
H15 |
108.158 |
|
H16 |
C6 |
H17 |
108.288 |
|
H16 |
C6 |
H18 |
107.508 |
|
H17 |
C6 |
H18 |
108.158 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.