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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C6H14 (Butane, 2,3-dimethyl-)
1Ag C2H
1910171554
InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3 INChIKey=ZFFMLCVRJBZUDZ-UHFFFAOYSA-N
HF/aug-cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2314 |
0.7365 |
0.0000 |
|
-0.0938 |
0.2115 |
0.7365 |
| C2 |
0.2314 |
-0.7365 |
0.0000 |
|
0.0938 |
-0.2115 |
-0.7365 |
| H3 |
-1.3204 |
0.7346 |
0.0000 |
|
-0.5351 |
1.2071 |
0.7346 |
| H4 |
1.3204 |
-0.7346 |
0.0000 |
|
0.5351 |
-1.2071 |
-0.7346 |
| C5 |
0.2314 |
1.4945 |
1.2480 |
|
1.2347 |
0.2942 |
1.4945 |
| C6 |
0.2314 |
1.4945 |
-1.2480 |
|
-1.0471 |
-0.7172 |
1.4945 |
| C7 |
-0.2314 |
-1.4945 |
1.2480 |
|
1.0471 |
0.7172 |
-1.4945 |
| C8 |
-0.2314 |
-1.4945 |
-1.2480 |
|
-1.2347 |
-0.2942 |
-1.4945 |
| H9 |
1.3132 |
1.4644 |
1.3417 |
|
1.7588 |
-0.6569 |
1.4644 |
| H10 |
1.3132 |
1.4644 |
-1.3417 |
|
-0.6944 |
-1.7443 |
1.4644 |
| H11 |
-1.3132 |
-1.4644 |
1.3417 |
|
0.6944 |
1.7443 |
-1.4644 |
| H12 |
-1.3132 |
-1.4644 |
-1.3417 |
|
-1.7588 |
0.6569 |
-1.4644 |
| H13 |
-0.0626 |
2.5362 |
1.1889 |
|
1.0616 |
0.5391 |
2.5362 |
| H14 |
-0.1924 |
1.0913 |
2.1575 |
|
1.8944 |
1.0502 |
1.0913 |
| H15 |
-0.0626 |
2.5362 |
-1.1889 |
|
-1.1123 |
-0.4245 |
2.5362 |
| H16 |
-0.1924 |
1.0913 |
-2.1575 |
|
-2.0504 |
-0.6983 |
1.0913 |
| H17 |
0.0626 |
-2.5362 |
1.1889 |
|
1.1123 |
0.4245 |
-2.5362 |
| H18 |
0.1924 |
-1.0913 |
2.1575 |
|
2.0504 |
0.6983 |
-1.0913 |
| H19 |
0.0626 |
-2.5362 |
-1.1889 |
|
-1.0616 |
-0.5391 |
-2.5362 |
| H20 |
0.1924 |
-1.0913 |
-2.1575 |
|
-1.8944 |
-1.0502 |
-1.0913 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
H20 |
| C1 |
|
1.5439 |
1.0890 |
2.1382 |
1.5317 |
1.5317 |
2.5563 |
2.5563 |
2.1716 |
2.1716 |
2.7954 |
2.7954 |
2.1636 |
2.1868 |
2.1636 |
2.1868 |
3.4943 |
2.8592 |
3.4943 |
2.8592 |
| C2 |
1.5439 |
| 2.1382 |
1.0890 |
2.5563 |
2.5563 |
1.5317 |
1.5317 |
2.7954 |
2.7954 |
2.1716 |
2.1716 |
3.4943 |
2.8592 |
3.4943 |
2.8592 |
2.1636 |
2.1868 |
2.1636 |
2.1868 |
| H3 |
1.0890 |
2.1382 |
| 3.0220 |
2.1314 |
2.1314 |
2.7771 |
2.7771 |
3.0445 |
3.0445 |
2.5760 |
2.5760 |
2.4982 |
2.4605 |
2.4982 |
2.4605 |
3.7449 |
3.2058 |
3.7449 |
3.2058 |
| H4 |
2.1382 |
1.0890 |
3.0220 |
| 2.7771 |
2.7771 |
2.1314 |
2.1314 |
2.5760 |
2.5760 |
3.0445 |
3.0445 |
3.7449 |
3.2058 |
3.7449 |
3.2058 |
2.4982 |
2.4605 |
2.4982 |
2.4605 |
| C5 |
1.5317 |
2.5563 |
2.1314 |
2.7771 |
| 2.4959 |
3.0246 |
3.9215 |
1.0863 |
2.8067 |
3.3391 |
4.2246 |
1.0839 |
1.0814 |
2.6664 |
3.4553 |
4.0346 |
2.7414 |
4.7131 |
4.2761 |
| C6 |
1.5317 |
2.5563 |
2.1314 |
2.7771 |
2.4959 |
| 3.9215 |
3.0246 |
2.8067 |
1.0863 |
4.2246 |
3.3391 |
2.6664 |
3.4553 |
1.0839 |
1.0814 |
4.7131 |
4.2761 |
4.0346 |
2.7414 |
| C7 |
2.5563 |
1.5317 |
2.7771 |
2.1314 |
3.0246 |
3.9215 |
| 2.4959 |
3.3391 |
4.2246 |
1.0863 |
2.8067 |
4.0346 |
2.7414 |
4.7131 |
4.2761 |
1.0839 |
1.0814 |
2.6664 |
3.4553 |
| C8 |
2.5563 |
1.5317 |
2.7771 |
2.1314 |
3.9215 |
3.0246 |
2.4959 |
| 4.2246 |
3.3391 |
2.8067 |
1.0863 |
4.7131 |
4.2761 |
4.0346 |
2.7414 |
2.6664 |
3.4553 |
1.0839 |
1.0814 |
| H9 |
2.1716 |
2.7954 |
3.0445 |
2.5760 |
1.0863 |
2.8067 |
3.3391 |
4.2246 |
| 2.6834 |
3.9340 |
4.7620 |
1.7507 |
1.7526 |
3.0734 |
3.8276 |
4.1942 |
2.9074 |
4.8962 |
4.4757 |
| H10 |
2.1716 |
2.7954 |
3.0445 |
2.5760 |
2.8067 |
1.0863 |
4.2246 |
3.3391 |
2.6834 |
| 4.7620 |
3.9340 |
3.0734 |
3.8276 |
1.7507 |
1.7526 |
4.8962 |
4.4757 |
4.1942 |
2.9074 |
| H11 |
2.7954 |
2.1716 |
2.5760 |
3.0445 |
3.3391 |
4.2246 |
1.0863 |
2.8067 |
3.9340 |
4.7620 |
| 2.6834 |
4.1942 |
2.9074 |
4.8962 |
4.4757 |
1.7507 |
1.7526 |
3.0734 |
3.8276 |
| H12 |
2.7954 |
2.1716 |
2.5760 |
3.0445 |
4.2246 |
3.3391 |
2.8067 |
1.0863 |
4.7620 |
3.9340 |
2.6834 |
| 4.8962 |
4.4757 |
4.1942 |
2.9074 |
3.0734 |
3.8276 |
1.7507 |
1.7526 |
| H13 |
2.1636 |
3.4943 |
2.4982 |
3.7449 |
1.0839 |
2.6664 |
4.0346 |
4.7131 |
1.7507 |
3.0734 |
4.1942 |
4.8962 |
| 1.7443 |
2.3779 |
3.6473 |
5.0739 |
3.7632 |
5.6034 |
4.9419 |
| H14 |
2.1868 |
2.8592 |
2.4605 |
3.2058 |
1.0814 |
3.4553 |
2.7414 |
4.2761 |
1.7526 |
3.8276 |
2.9074 |
4.4757 |
1.7443 |
| 3.6473 |
4.3149 |
3.7632 |
2.2163 |
4.9419 |
4.8508 |
| H15 |
2.1636 |
3.4943 |
2.4982 |
3.7449 |
2.6664 |
1.0839 |
4.7131 |
4.0346 |
3.0734 |
1.7507 |
4.8962 |
4.1942 |
2.3779 |
3.6473 |
| 1.7443 |
5.6034 |
4.9419 |
5.0739 |
3.7632 |
| H16 |
2.1868 |
2.8592 |
2.4605 |
3.2058 |
3.4553 |
1.0814 |
4.2761 |
2.7414 |
3.8276 |
1.7526 |
4.4757 |
2.9074 |
3.6473 |
4.3149 |
1.7443 |
| 4.9419 |
4.8508 |
3.7632 |
2.2163 |
| H17 |
3.4943 |
2.1636 |
3.7449 |
2.4982 |
4.0346 |
4.7131 |
1.0839 |
2.6664 |
4.1942 |
4.8962 |
1.7507 |
3.0734 |
5.0739 |
3.7632 |
5.6034 |
4.9419 |
| 1.7443 |
2.3779 |
3.6473 |
| H18 |
2.8592 |
2.1868 |
3.2058 |
2.4605 |
2.7414 |
4.2761 |
1.0814 |
3.4553 |
2.9074 |
4.4757 |
1.7526 |
3.8276 |
3.7632 |
2.2163 |
4.9419 |
4.8508 |
1.7443 |
| 3.6473 |
4.3149 |
| H19 |
3.4943 |
2.1636 |
3.7449 |
2.4982 |
4.7131 |
4.0346 |
2.6664 |
1.0839 |
4.8962 |
4.1942 |
3.0734 |
1.7507 |
5.6034 |
4.9419 |
5.0739 |
3.7632 |
2.3779 |
3.6473 |
| 1.7443 |
| H20 |
2.8592 |
2.1868 |
3.2058 |
2.4605 |
4.2761 |
2.7414 |
3.4553 |
1.0814 |
4.4757 |
2.9074 |
3.8276 |
1.7526 |
4.9419 |
4.8508 |
3.7632 |
2.2163 |
3.6473 |
4.3149 |
1.7443 |
|
Maximum atom distance is 5.6034Å
between atoms H13 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C7 |
112.434 |
|
C1 |
C2 |
C8 |
112.434 |
|
C2 |
C1 |
C5 |
112.434 |
|
C2 |
C1 |
C6 |
112.434 |
|
C5 |
C1 |
C6 |
109.124 |
|
C7 |
C2 |
C8 |
109.124 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
107.344 |
|
C1 |
C5 |
H9 |
110.941 |
|
C1 |
C5 |
H13 |
110.444 |
|
C1 |
C5 |
H14 |
112.477 |
|
C1 |
C6 |
H10 |
110.941 |
|
C1 |
C6 |
H15 |
110.444 |
|
C1 |
C6 |
H16 |
112.477 |
|
C2 |
C1 |
H3 |
107.344 |
|
C2 |
C7 |
H11 |
110.941 |
|
C2 |
C7 |
H17 |
110.444 |
|
C2 |
C7 |
H18 |
112.477 |
|
C2 |
C8 |
H12 |
110.941 |
|
C2 |
C8 |
H19 |
110.444 |
|
C2 |
C8 |
H20 |
112.477 |
|
H3 |
C1 |
C5 |
107.633 |
|
H3 |
C1 |
C6 |
107.633 |
|
H4 |
C2 |
C7 |
107.633 |
|
H4 |
C2 |
C8 |
107.633 |
|
H9 |
C5 |
H13 |
107.547 |
|
H9 |
C5 |
H14 |
107.902 |
|
H10 |
C6 |
H15 |
107.547 |
|
H10 |
C6 |
H16 |
107.902 |
|
H11 |
C7 |
H17 |
107.547 |
|
H11 |
C7 |
H18 |
107.902 |
|
H12 |
C8 |
H19 |
107.547 |
|
H12 |
C8 |
H20 |
107.902 |
|
H13 |
C5 |
H14 |
107.326 |
|
H15 |
C6 |
H16 |
107.326 |
|
H17 |
C7 |
H18 |
107.326 |
|
H19 |
C8 |
H20 |
107.326 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.