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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
MP2=FULL/cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7644 |
0.0000 |
|
-0.0000 |
-0.0000 |
0.7644 |
| C2 |
0.0000 |
-0.7644 |
0.0000 |
|
0.0000 |
0.0000 |
-0.7644 |
| H3 |
-1.0436 |
1.0852 |
0.0000 |
|
-0.4300 |
0.9509 |
1.0852 |
| H4 |
1.0436 |
-1.0852 |
0.0000 |
|
0.4300 |
-0.9509 |
-1.0852 |
| C5 |
0.6769 |
1.3300 |
1.2383 |
|
1.4072 |
-0.1065 |
1.3300 |
| C6 |
0.6769 |
1.3300 |
-1.2383 |
|
-0.8494 |
-1.1270 |
1.3300 |
| C7 |
-0.6769 |
-1.3300 |
1.2383 |
|
0.8494 |
1.1270 |
-1.3300 |
| C8 |
-0.6769 |
-1.3300 |
-1.2383 |
|
-1.4072 |
0.1065 |
-1.3300 |
| H9 |
1.6968 |
0.9554 |
1.3086 |
|
1.8915 |
-1.0068 |
0.9554 |
| H10 |
1.6968 |
0.9554 |
-1.3086 |
|
-0.4932 |
-2.0853 |
0.9554 |
| H11 |
-1.6968 |
-0.9554 |
1.3086 |
|
0.4932 |
2.0853 |
-0.9554 |
| H12 |
-1.6968 |
-0.9554 |
-1.3086 |
|
-1.8915 |
1.0068 |
-0.9554 |
| H13 |
0.7259 |
2.4139 |
1.1851 |
|
1.3789 |
-0.1731 |
2.4139 |
| H14 |
0.1576 |
1.0673 |
2.1528 |
|
2.0265 |
0.7435 |
1.0673 |
| H15 |
0.7259 |
2.4139 |
-1.1851 |
|
-0.7807 |
-1.1497 |
2.4139 |
| H16 |
0.1576 |
1.0673 |
-2.1528 |
|
-1.8966 |
-1.0306 |
1.0673 |
| H17 |
-0.7259 |
-2.4139 |
1.1851 |
|
0.7807 |
1.1497 |
-2.4139 |
| H18 |
-0.1576 |
-1.0673 |
2.1528 |
|
1.8966 |
1.0306 |
-1.0673 |
| H19 |
-0.7259 |
-2.4139 |
-1.1851 |
|
-1.3789 |
0.1731 |
-2.4139 |
| H20 |
-0.1576 |
-1.0673 |
-2.1528 |
|
-2.0265 |
-0.7435 |
-1.0673 |
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 |
|
1.5288 |
1.0918 |
2.1237 |
1.5204 |
1.5204 |
2.5255 |
2.5255 |
2.1513 |
2.1513 |
2.7476 |
2.7476 |
2.1569 |
2.1797 |
2.1569 |
2.1797 |
3.4689 |
2.8310 |
3.4689 |
2.8310 |
| C2 |
1.5288 |
| 2.1237 |
1.0918 |
2.5255 |
2.5255 |
1.5204 |
1.5204 |
2.7476 |
2.7476 |
2.1513 |
2.1513 |
3.4689 |
2.8310 |
3.4689 |
2.8310 |
2.1569 |
2.1797 |
2.1569 |
2.1797 |
| H3 |
1.0918 |
2.1237 |
| 3.0112 |
2.1339 |
2.1339 |
2.7389 |
2.7389 |
3.0396 |
3.0396 |
2.5106 |
2.5106 |
2.5102 |
2.4653 |
2.5102 |
2.4653 |
3.7081 |
3.1707 |
3.7081 |
3.1707 |
| H4 |
2.1237 |
1.0918 |
3.0112 |
| 2.7389 |
2.7389 |
2.1339 |
2.1339 |
2.5106 |
2.5106 |
3.0396 |
3.0396 |
3.7081 |
3.1707 |
3.7081 |
3.1707 |
2.5102 |
2.4653 |
2.5102 |
2.4653 |
| C5 |
1.5204 |
2.5255 |
2.1339 |
2.7389 |
| 2.4766 |
2.9848 |
3.8785 |
1.0888 |
2.7690 |
3.2958 |
4.1647 |
1.0863 |
1.0840 |
2.6552 |
3.4407 |
3.9985 |
2.6981 |
4.6753 |
4.2360 |
| C6 |
1.5204 |
2.5255 |
2.1339 |
2.7389 |
2.4766 |
| 3.8785 |
2.9848 |
2.7690 |
1.0888 |
4.1647 |
3.2958 |
2.6552 |
3.4407 |
1.0863 |
1.0840 |
4.6753 |
4.2360 |
3.9985 |
2.6981 |
| C7 |
2.5255 |
1.5204 |
2.7389 |
2.1339 |
2.9848 |
3.8785 |
| 2.4766 |
3.2958 |
4.1647 |
1.0888 |
2.7690 |
3.9985 |
2.6981 |
4.6753 |
4.2360 |
1.0863 |
1.0840 |
2.6552 |
3.4407 |
| C8 |
2.5255 |
1.5204 |
2.7389 |
2.1339 |
3.8785 |
2.9848 |
2.4766 |
| 4.1647 |
3.2958 |
2.7690 |
1.0888 |
4.6753 |
4.2360 |
3.9985 |
2.6981 |
2.6552 |
3.4407 |
1.0863 |
1.0840 |
| H9 |
2.1513 |
2.7476 |
3.0396 |
2.5106 |
1.0888 |
2.7690 |
3.2958 |
4.1647 |
| 2.6173 |
3.8945 |
4.6923 |
1.7565 |
1.7591 |
3.0477 |
3.7899 |
4.1517 |
2.8710 |
4.8415 |
4.4172 |
| H10 |
2.1513 |
2.7476 |
3.0396 |
2.5106 |
2.7690 |
1.0888 |
4.1647 |
3.2958 |
2.6173 |
| 4.6923 |
3.8945 |
3.0477 |
3.7899 |
1.7565 |
1.7591 |
4.8415 |
4.4172 |
4.1517 |
2.8710 |
| H11 |
2.7476 |
2.1513 |
2.5106 |
3.0396 |
3.2958 |
4.1647 |
1.0888 |
2.7690 |
3.8945 |
4.6923 |
| 2.6173 |
4.1517 |
2.8710 |
4.8415 |
4.4172 |
1.7565 |
1.7591 |
3.0477 |
3.7899 |
| H12 |
2.7476 |
2.1513 |
2.5106 |
3.0396 |
4.1647 |
3.2958 |
2.7690 |
1.0888 |
4.6923 |
3.8945 |
2.6173 |
| 4.8415 |
4.4172 |
4.1517 |
2.8710 |
3.0477 |
3.7899 |
1.7565 |
1.7591 |
| H13 |
2.1569 |
3.4689 |
2.5102 |
3.7081 |
1.0863 |
2.6552 |
3.9985 |
4.6753 |
1.7565 |
3.0477 |
4.1517 |
4.8415 |
| 1.7530 |
2.3701 |
3.6439 |
5.0414 |
3.7197 |
5.5708 |
4.9032 |
| H14 |
2.1797 |
2.8310 |
2.4653 |
3.1707 |
1.0840 |
3.4407 |
2.6981 |
4.2360 |
1.7591 |
3.7899 |
2.8710 |
4.4172 |
1.7530 |
| 3.6439 |
4.3056 |
3.7197 |
2.1578 |
4.9032 |
4.8160 |
| H15 |
2.1569 |
3.4689 |
2.5102 |
3.7081 |
2.6552 |
1.0863 |
4.6753 |
3.9985 |
3.0477 |
1.7565 |
4.8415 |
4.1517 |
2.3701 |
3.6439 |
| 1.7530 |
5.5708 |
4.9032 |
5.0414 |
3.7197 |
| H16 |
2.1797 |
2.8310 |
2.4653 |
3.1707 |
3.4407 |
1.0840 |
4.2360 |
2.6981 |
3.7899 |
1.7591 |
4.4172 |
2.8710 |
3.6439 |
4.3056 |
1.7530 |
| 4.9032 |
4.8160 |
3.7197 |
2.1578 |
| H17 |
3.4689 |
2.1569 |
3.7081 |
2.5102 |
3.9985 |
4.6753 |
1.0863 |
2.6552 |
4.1517 |
4.8415 |
1.7565 |
3.0477 |
5.0414 |
3.7197 |
5.5708 |
4.9032 |
| 1.7530 |
2.3701 |
3.6439 |
| H18 |
2.8310 |
2.1797 |
3.1707 |
2.4653 |
2.6981 |
4.2360 |
1.0840 |
3.4407 |
2.8710 |
4.4172 |
1.7591 |
3.7899 |
3.7197 |
2.1578 |
4.9032 |
4.8160 |
1.7530 |
| 3.6439 |
4.3056 |
| H19 |
3.4689 |
2.1569 |
3.7081 |
2.5102 |
4.6753 |
3.9985 |
2.6552 |
1.0863 |
4.8415 |
4.1517 |
3.0477 |
1.7565 |
5.5708 |
4.9032 |
5.0414 |
3.7197 |
2.3701 |
3.6439 |
| 1.7530 |
| H20 |
2.8310 |
2.1797 |
3.1707 |
2.4653 |
4.2360 |
2.6981 |
3.4407 |
1.0840 |
4.4172 |
2.8710 |
3.7899 |
1.7591 |
4.9032 |
4.8160 |
3.7197 |
2.1578 |
3.6439 |
4.3056 |
1.7530 |
|
Maximum atom distance is 5.5708Å
between atoms H13 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C7 |
111.842 |
|
C1 |
C2 |
C8 |
111.842 |
|
C2 |
C1 |
C5 |
111.842 |
|
C2 |
C1 |
C6 |
111.842 |
|
C5 |
C1 |
C6 |
109.071 |
|
C7 |
C2 |
C8 |
109.071 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
107.091 |
|
C1 |
C5 |
H9 |
109.974 |
|
C1 |
C5 |
H13 |
110.573 |
|
C1 |
C5 |
H14 |
112.560 |
|
C1 |
C6 |
H10 |
109.974 |
|
C1 |
C6 |
H15 |
110.573 |
|
C1 |
C6 |
H16 |
112.560 |
|
C2 |
C1 |
H3 |
107.091 |
|
C2 |
C7 |
H11 |
109.974 |
|
C2 |
C7 |
H17 |
110.573 |
|
C2 |
C7 |
H18 |
112.560 |
|
C2 |
C8 |
H12 |
109.974 |
|
C2 |
C8 |
H19 |
110.573 |
|
C2 |
C8 |
H20 |
112.560 |
|
H3 |
C1 |
C5 |
108.434 |
|
H3 |
C1 |
C6 |
108.434 |
|
H4 |
C2 |
C7 |
108.434 |
|
H4 |
C2 |
C8 |
108.434 |
|
H9 |
C5 |
H13 |
107.713 |
|
H9 |
C5 |
H14 |
108.113 |
|
H10 |
C6 |
H15 |
107.713 |
|
H10 |
C6 |
H16 |
108.113 |
|
H11 |
C7 |
H17 |
107.713 |
|
H11 |
C7 |
H18 |
108.113 |
|
H12 |
C8 |
H19 |
107.713 |
|
H12 |
C8 |
H20 |
108.113 |
|
H13 |
C5 |
H14 |
107.746 |
|
H15 |
C6 |
H16 |
107.746 |
|
H17 |
C7 |
H18 |
107.746 |
|
H19 |
C8 |
H20 |
107.746 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.