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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
MP3=FULL/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2304 |
0.7503 |
0.0000 |
|
0.0261 |
-0.2289 |
0.7503 |
| C2 |
0.2304 |
-0.7503 |
0.0000 |
|
-0.0261 |
0.2289 |
-0.7503 |
| H3 |
-1.3311 |
0.7491 |
0.0000 |
|
0.1509 |
-1.3226 |
0.7491 |
| H4 |
1.3311 |
-0.7491 |
0.0000 |
|
-0.1509 |
1.3226 |
-0.7491 |
| C5 |
0.2304 |
1.5519 |
1.2261 |
|
1.1921 |
0.3679 |
1.5519 |
| C6 |
0.2304 |
1.5519 |
-1.2261 |
|
-1.2443 |
0.0899 |
1.5519 |
| C7 |
-0.2304 |
-1.5519 |
1.2261 |
|
1.2443 |
-0.0899 |
-1.5519 |
| C8 |
-0.2304 |
-1.5519 |
-1.2261 |
|
-1.1921 |
-0.3679 |
-1.5519 |
| H9 |
1.3198 |
1.6731 |
1.2122 |
|
1.0548 |
1.4487 |
1.6731 |
| H10 |
1.3198 |
1.6731 |
-1.2122 |
|
-1.3540 |
1.1739 |
1.6731 |
| H11 |
-1.3198 |
-1.6731 |
1.2122 |
|
1.3540 |
-1.1739 |
-1.6731 |
| H12 |
-1.3198 |
-1.6731 |
-1.2122 |
|
-1.0548 |
-1.4487 |
-1.6731 |
| H13 |
-0.2099 |
2.5545 |
1.2151 |
|
1.2310 |
-0.0708 |
2.5545 |
| H14 |
-0.0400 |
1.1007 |
2.1788 |
|
2.1693 |
0.2073 |
1.1007 |
| H15 |
-0.2099 |
2.5545 |
-1.2151 |
|
-1.1834 |
-0.3463 |
2.5545 |
| H16 |
-0.0400 |
1.1007 |
-2.1788 |
|
-2.1602 |
-0.2867 |
1.1007 |
| H17 |
0.2099 |
-2.5545 |
1.2151 |
|
1.1834 |
0.3463 |
-2.5545 |
| H18 |
0.0400 |
-1.1007 |
2.1788 |
|
2.1602 |
0.2867 |
-1.1007 |
| H19 |
0.2099 |
-2.5545 |
-1.2151 |
|
-1.2310 |
0.0708 |
-2.5545 |
| H20 |
0.0400 |
-1.1007 |
-2.1788 |
|
-2.1693 |
-0.2073 |
-1.1007 |
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 |
|
1.5698 |
1.1008 |
2.1648 |
1.5356 |
1.5356 |
2.6084 |
2.6084 |
2.1735 |
2.1735 |
2.9205 |
2.9205 |
2.1753 |
2.2150 |
2.1753 |
2.2150 |
3.5485 |
2.8716 |
3.5485 |
2.8716 |
| C2 |
1.5698 |
| 2.1648 |
1.1008 |
2.6084 |
2.6084 |
1.5356 |
1.5356 |
2.9205 |
2.9205 |
2.1735 |
2.1735 |
3.5485 |
2.8716 |
3.5485 |
2.8716 |
2.1753 |
2.2150 |
2.1753 |
2.2150 |
| H3 |
1.1008 |
2.1648 |
| 3.0549 |
2.1415 |
2.1415 |
2.8302 |
2.8302 |
3.0579 |
3.0579 |
2.7086 |
2.7086 |
2.4481 |
2.5569 |
2.4481 |
2.5569 |
3.8425 |
3.1700 |
3.8425 |
3.1700 |
| H4 |
2.1648 |
1.1008 |
3.0549 |
| 2.8302 |
2.8302 |
2.1415 |
2.1415 |
2.7086 |
2.7086 |
3.0579 |
3.0579 |
3.8425 |
3.1700 |
3.8425 |
3.1700 |
2.4481 |
2.5569 |
2.4481 |
2.5569 |
| C5 |
1.5356 |
2.6084 |
2.1415 |
2.8302 |
| 2.4522 |
3.1379 |
3.9824 |
1.0963 |
2.6734 |
3.5783 |
4.3300 |
1.0950 |
1.0882 |
2.6755 |
3.4453 |
4.1065 |
2.8249 |
4.7773 |
4.3204 |
| C6 |
1.5356 |
2.6084 |
2.1415 |
2.8302 |
2.4522 |
| 3.9824 |
3.1379 |
2.6734 |
1.0963 |
4.3300 |
3.5783 |
2.6755 |
3.4453 |
1.0950 |
1.0882 |
4.7773 |
4.3204 |
4.1065 |
2.8249 |
| C7 |
2.6084 |
1.5356 |
2.8302 |
2.1415 |
3.1379 |
3.9824 |
| 2.4522 |
3.5783 |
4.3300 |
1.0963 |
2.6734 |
4.1065 |
2.8249 |
4.7773 |
4.3204 |
1.0950 |
1.0882 |
2.6755 |
3.4453 |
| C8 |
2.6084 |
1.5356 |
2.8302 |
2.1415 |
3.9824 |
3.1379 |
2.4522 |
| 4.3300 |
3.5783 |
2.6734 |
1.0963 |
4.7773 |
4.3204 |
4.1065 |
2.8249 |
2.6755 |
3.4453 |
1.0950 |
1.0882 |
| H9 |
2.1735 |
2.9205 |
3.0579 |
2.7086 |
1.0963 |
2.6734 |
3.5783 |
4.3300 |
| 2.4244 |
4.2620 |
4.9033 |
1.7654 |
1.7638 |
3.0014 |
3.6980 |
4.3709 |
3.2041 |
4.9996 |
4.5640 |
| H10 |
2.1735 |
2.9205 |
3.0579 |
2.7086 |
2.6734 |
1.0963 |
4.3300 |
3.5783 |
2.4244 |
| 4.9033 |
4.2620 |
3.0014 |
3.6980 |
1.7654 |
1.7638 |
4.9996 |
4.5640 |
4.3709 |
3.2041 |
| H11 |
2.9205 |
2.1735 |
2.7086 |
3.0579 |
3.5783 |
4.3300 |
1.0963 |
2.6734 |
4.2620 |
4.9033 |
| 2.4244 |
4.3709 |
3.2041 |
4.9996 |
4.5640 |
1.7654 |
1.7638 |
3.0014 |
3.6980 |
| H12 |
2.9205 |
2.1735 |
2.7086 |
3.0579 |
4.3300 |
3.5783 |
2.6734 |
1.0963 |
4.9033 |
4.2620 |
2.4244 |
| 4.9996 |
4.5640 |
4.3709 |
3.2041 |
3.0014 |
3.6980 |
1.7654 |
1.7638 |
| H13 |
2.1753 |
3.5485 |
2.4481 |
3.8425 |
1.0950 |
2.6755 |
4.1065 |
4.7773 |
1.7654 |
3.0014 |
4.3709 |
4.9996 |
| 1.7525 |
2.4301 |
3.6960 |
5.1262 |
3.7883 |
5.6730 |
4.9941 |
| H14 |
2.2150 |
2.8716 |
2.5569 |
3.1700 |
1.0882 |
3.4453 |
2.8249 |
4.3204 |
1.7638 |
3.6980 |
3.2041 |
4.5640 |
1.7525 |
| 3.6960 |
4.3575 |
3.7883 |
2.2028 |
4.9941 |
4.8827 |
| H15 |
2.1753 |
3.5485 |
2.4481 |
3.8425 |
2.6755 |
1.0950 |
4.7773 |
4.1065 |
3.0014 |
1.7654 |
4.9996 |
4.3709 |
2.4301 |
3.6960 |
| 1.7525 |
5.6730 |
4.9941 |
5.1262 |
3.7883 |
| H16 |
2.2150 |
2.8716 |
2.5569 |
3.1700 |
3.4453 |
1.0882 |
4.3204 |
2.8249 |
3.6980 |
1.7638 |
4.5640 |
3.2041 |
3.6960 |
4.3575 |
1.7525 |
| 4.9941 |
4.8827 |
3.7883 |
2.2028 |
| H17 |
3.5485 |
2.1753 |
3.8425 |
2.4481 |
4.1065 |
4.7773 |
1.0950 |
2.6755 |
4.3709 |
4.9996 |
1.7654 |
3.0014 |
5.1262 |
3.7883 |
5.6730 |
4.9941 |
| 1.7525 |
2.4301 |
3.6960 |
| H18 |
2.8716 |
2.2150 |
3.1700 |
2.5569 |
2.8249 |
4.3204 |
1.0882 |
3.4453 |
3.2041 |
4.5640 |
1.7638 |
3.6980 |
3.7883 |
2.2028 |
4.9941 |
4.8827 |
1.7525 |
| 3.6960 |
4.3575 |
| H19 |
3.5485 |
2.1753 |
3.8425 |
2.4481 |
4.7773 |
4.1065 |
2.6755 |
1.0950 |
4.9996 |
4.3709 |
3.0014 |
1.7654 |
5.6730 |
4.9941 |
5.1262 |
3.7883 |
2.4301 |
3.6960 |
| 1.7525 |
| H20 |
2.8716 |
2.2150 |
3.1700 |
2.5569 |
4.3204 |
2.8249 |
3.4453 |
1.0882 |
4.5640 |
3.2041 |
3.6980 |
1.7638 |
4.9941 |
4.8827 |
3.7883 |
2.2028 |
3.6960 |
4.3575 |
1.7525 |
|
Maximum atom distance is 5.6730Å
between atoms H13 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C7 |
114.266 |
|
C1 |
C2 |
C8 |
114.266 |
|
C2 |
C1 |
C5 |
114.266 |
|
C2 |
C1 |
C6 |
114.266 |
|
C5 |
C1 |
C6 |
105.963 |
|
C7 |
C2 |
C8 |
105.963 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
107.004 |
|
C1 |
C5 |
H9 |
110.224 |
|
C1 |
C5 |
H13 |
110.442 |
|
C1 |
C5 |
H14 |
114.077 |
|
C1 |
C6 |
H10 |
110.224 |
|
C1 |
C6 |
H15 |
110.442 |
|
C1 |
C6 |
H16 |
114.077 |
|
C2 |
C1 |
H3 |
107.004 |
|
C2 |
C7 |
H11 |
110.224 |
|
C2 |
C7 |
H17 |
110.442 |
|
C2 |
C7 |
H18 |
114.077 |
|
C2 |
C8 |
H12 |
110.224 |
|
C2 |
C8 |
H19 |
110.442 |
|
C2 |
C8 |
H20 |
114.077 |
|
H3 |
C1 |
C5 |
107.492 |
|
H3 |
C1 |
C6 |
107.492 |
|
H4 |
C2 |
C7 |
107.492 |
|
H4 |
C2 |
C8 |
107.492 |
|
H9 |
C5 |
H13 |
107.350 |
|
H9 |
C5 |
H14 |
107.688 |
|
H10 |
C6 |
H15 |
107.350 |
|
H10 |
C6 |
H16 |
107.688 |
|
H11 |
C7 |
H17 |
107.350 |
|
H11 |
C7 |
H18 |
107.688 |
|
H12 |
C8 |
H19 |
107.350 |
|
H12 |
C8 |
H20 |
107.688 |
|
H13 |
C5 |
H14 |
106.776 |
|
H15 |
C6 |
H16 |
106.776 |
|
H17 |
C7 |
H18 |
106.776 |
|
H19 |
C8 |
H20 |
106.776 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.