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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
MP2/3-21G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7788 |
0.0000 |
|
0.0000 |
0.0000 |
0.7788 |
| C2 |
0.0000 |
-0.7788 |
0.0000 |
|
-0.0000 |
-0.0000 |
-0.7788 |
| H3 |
-1.0508 |
1.1071 |
0.0000 |
|
-0.1154 |
1.0444 |
1.1071 |
| H4 |
1.0508 |
-1.1071 |
0.0000 |
|
0.1154 |
-1.0444 |
-1.1071 |
| C5 |
0.6987 |
1.3539 |
1.2615 |
|
1.3306 |
-0.5559 |
1.3539 |
| C6 |
0.6987 |
1.3539 |
-1.2615 |
|
-1.1772 |
-0.8330 |
1.3539 |
| C7 |
-0.6987 |
-1.3539 |
1.2615 |
|
1.1772 |
0.8330 |
-1.3539 |
| C8 |
-0.6987 |
-1.3539 |
-1.2615 |
|
-1.3306 |
0.5559 |
-1.3539 |
| H9 |
1.7285 |
0.9787 |
1.3161 |
|
1.4979 |
-1.5735 |
0.9787 |
| H10 |
1.7285 |
0.9787 |
-1.3161 |
|
-1.1183 |
-1.8626 |
0.9787 |
| H11 |
-1.7285 |
-0.9787 |
1.3161 |
|
1.1183 |
1.8626 |
-0.9787 |
| H12 |
-1.7285 |
-0.9787 |
-1.3161 |
|
-1.4979 |
1.5735 |
-0.9787 |
| H13 |
0.7329 |
2.4485 |
1.2053 |
|
1.2785 |
-0.5961 |
2.4485 |
| H14 |
0.1742 |
1.0762 |
2.1803 |
|
2.1862 |
0.0662 |
1.0762 |
| H15 |
0.7329 |
2.4485 |
-1.2053 |
|
-1.1176 |
-0.8608 |
2.4485 |
| H16 |
0.1742 |
1.0762 |
-2.1803 |
|
-2.1480 |
-0.4126 |
1.0762 |
| H17 |
-0.7329 |
-2.4485 |
1.2053 |
|
1.1176 |
0.8608 |
-2.4485 |
| H18 |
-0.1742 |
-1.0762 |
2.1803 |
|
2.1480 |
0.4126 |
-1.0762 |
| H19 |
-0.7329 |
-2.4485 |
-1.2053 |
|
-1.2785 |
0.5961 |
-2.4485 |
| H20 |
-0.1742 |
-1.0762 |
-2.1803 |
|
-2.1862 |
-0.0662 |
-1.0762 |
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 |
|
1.5577 |
1.1008 |
2.1589 |
1.5525 |
1.5525 |
2.5745 |
2.5745 |
2.1817 |
2.1817 |
2.7944 |
2.7944 |
2.1858 |
2.2074 |
2.1858 |
2.2074 |
3.5221 |
2.8680 |
3.5221 |
2.8680 |
| C2 |
1.5577 |
| 2.1589 |
1.1008 |
2.5745 |
2.5745 |
1.5525 |
1.5525 |
2.7944 |
2.7944 |
2.1817 |
2.1817 |
3.5221 |
2.8680 |
3.5221 |
2.8680 |
2.1858 |
2.2074 |
2.1858 |
2.2074 |
| H3 |
1.1008 |
2.1589 |
| 3.0527 |
2.1709 |
2.1709 |
2.7878 |
2.7878 |
3.0778 |
3.0778 |
2.5577 |
2.5577 |
2.5364 |
2.5011 |
2.5364 |
2.5011 |
3.7677 |
3.2076 |
3.7677 |
3.2076 |
| H4 |
2.1589 |
1.1008 |
3.0527 |
| 2.7878 |
2.7878 |
2.1709 |
2.1709 |
2.5577 |
2.5577 |
3.0778 |
3.0778 |
3.7677 |
3.2076 |
3.7677 |
3.2076 |
2.5364 |
2.5011 |
2.5364 |
2.5011 |
| C5 |
1.5525 |
2.5745 |
2.1709 |
2.7878 |
| 2.5231 |
3.0471 |
3.9561 |
1.0974 |
2.8010 |
3.3668 |
4.2399 |
1.0965 |
1.0937 |
2.6990 |
3.4926 |
4.0633 |
2.7407 |
4.7532 |
4.3028 |
| C6 |
1.5525 |
2.5745 |
2.1709 |
2.7878 |
2.5231 |
| 3.9561 |
3.0471 |
2.8010 |
1.0974 |
4.2399 |
3.3668 |
2.6990 |
3.4926 |
1.0965 |
1.0937 |
4.7532 |
4.3028 |
4.0633 |
2.7407 |
| C7 |
2.5745 |
1.5525 |
2.7878 |
2.1709 |
3.0471 |
3.9561 |
| 2.5231 |
3.3668 |
4.2399 |
1.0974 |
2.8010 |
4.0633 |
2.7407 |
4.7532 |
4.3028 |
1.0965 |
1.0937 |
2.6990 |
3.4926 |
| C8 |
2.5745 |
1.5525 |
2.7878 |
2.1709 |
3.9561 |
3.0471 |
2.5231 |
| 4.2399 |
3.3668 |
2.8010 |
1.0974 |
4.7532 |
4.3028 |
4.0633 |
2.7407 |
2.6990 |
3.4926 |
1.0965 |
1.0937 |
| H9 |
2.1817 |
2.7944 |
3.0778 |
2.5577 |
1.0974 |
2.8010 |
3.3668 |
4.2399 |
| 2.6321 |
3.9728 |
4.7656 |
1.7787 |
1.7811 |
3.0836 |
3.8275 |
4.2209 |
2.9309 |
4.9154 |
4.4797 |
| H10 |
2.1817 |
2.7944 |
3.0778 |
2.5577 |
2.8010 |
1.0974 |
4.2399 |
3.3668 |
2.6321 |
| 4.7656 |
3.9728 |
3.0836 |
3.8275 |
1.7787 |
1.7811 |
4.9154 |
4.4797 |
4.2209 |
2.9309 |
| H11 |
2.7944 |
2.1817 |
2.5577 |
3.0778 |
3.3668 |
4.2399 |
1.0974 |
2.8010 |
3.9728 |
4.7656 |
| 2.6321 |
4.2209 |
2.9309 |
4.9154 |
4.4797 |
1.7787 |
1.7811 |
3.0836 |
3.8275 |
| H12 |
2.7944 |
2.1817 |
2.5577 |
3.0778 |
4.2399 |
3.3668 |
2.8010 |
1.0974 |
4.7656 |
3.9728 |
2.6321 |
| 4.9154 |
4.4797 |
4.2209 |
2.9309 |
3.0836 |
3.8275 |
1.7787 |
1.7811 |
| H13 |
2.1858 |
3.5221 |
2.5364 |
3.7677 |
1.0965 |
2.6990 |
4.0633 |
4.7532 |
1.7787 |
3.0836 |
4.2209 |
4.9154 |
| 1.7736 |
2.4106 |
3.6956 |
5.1116 |
3.7679 |
5.6515 |
4.9708 |
| H14 |
2.2074 |
2.8680 |
2.5011 |
3.2076 |
1.0937 |
3.4926 |
2.7407 |
4.3028 |
1.7811 |
3.8275 |
2.9309 |
4.4797 |
1.7736 |
| 3.6956 |
4.3606 |
3.7679 |
2.1805 |
4.9708 |
4.8754 |
| H15 |
2.1858 |
3.5221 |
2.5364 |
3.7677 |
2.6990 |
1.0965 |
4.7532 |
4.0633 |
3.0836 |
1.7787 |
4.9154 |
4.2209 |
2.4106 |
3.6956 |
| 1.7736 |
5.6515 |
4.9708 |
5.1116 |
3.7679 |
| H16 |
2.2074 |
2.8680 |
2.5011 |
3.2076 |
3.4926 |
1.0937 |
4.3028 |
2.7407 |
3.8275 |
1.7811 |
4.4797 |
2.9309 |
3.6956 |
4.3606 |
1.7736 |
| 4.9708 |
4.8754 |
3.7679 |
2.1805 |
| H17 |
3.5221 |
2.1858 |
3.7677 |
2.5364 |
4.0633 |
4.7532 |
1.0965 |
2.6990 |
4.2209 |
4.9154 |
1.7787 |
3.0836 |
5.1116 |
3.7679 |
5.6515 |
4.9708 |
| 1.7736 |
2.4106 |
3.6956 |
| H18 |
2.8680 |
2.2074 |
3.2076 |
2.5011 |
2.7407 |
4.3028 |
1.0937 |
3.4926 |
2.9309 |
4.4797 |
1.7811 |
3.8275 |
3.7679 |
2.1805 |
4.9708 |
4.8754 |
1.7736 |
| 3.6956 |
4.3606 |
| H19 |
3.5221 |
2.1858 |
3.7677 |
2.5364 |
4.7532 |
4.0633 |
2.6990 |
1.0965 |
4.9154 |
4.2209 |
3.0836 |
1.7787 |
5.6515 |
4.9708 |
5.1116 |
3.7679 |
2.4106 |
3.6956 |
| 1.7736 |
| H20 |
2.8680 |
2.2074 |
3.2076 |
2.5011 |
4.3028 |
2.7407 |
3.4926 |
1.0937 |
4.4797 |
2.9309 |
3.8275 |
1.7811 |
4.9708 |
4.8754 |
3.7679 |
2.1805 |
3.6956 |
4.3606 |
1.7736 |
|
Maximum atom distance is 5.6515Å
between atoms H13 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C7 |
111.741 |
|
C1 |
C2 |
C8 |
111.741 |
|
C2 |
C1 |
C5 |
111.741 |
|
C2 |
C1 |
C6 |
111.741 |
|
C5 |
C1 |
C6 |
108.696 |
|
C7 |
C2 |
C8 |
108.696 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
107.348 |
|
C1 |
C5 |
H9 |
109.637 |
|
C1 |
C5 |
H13 |
110.006 |
|
C1 |
C5 |
H14 |
111.885 |
|
C1 |
C6 |
H10 |
109.637 |
|
C1 |
C6 |
H15 |
110.006 |
|
C1 |
C6 |
H16 |
111.885 |
|
C2 |
C1 |
H3 |
107.348 |
|
C2 |
C7 |
H11 |
109.637 |
|
C2 |
C7 |
H17 |
110.006 |
|
C2 |
C7 |
H18 |
111.885 |
|
C2 |
C8 |
H12 |
109.637 |
|
C2 |
C8 |
H19 |
110.006 |
|
C2 |
C8 |
H20 |
111.885 |
|
H3 |
C1 |
C5 |
108.609 |
|
H3 |
C1 |
C6 |
108.609 |
|
H4 |
C2 |
C7 |
108.609 |
|
H4 |
C2 |
C8 |
108.609 |
|
H9 |
C5 |
H13 |
108.333 |
|
H9 |
C5 |
H14 |
108.749 |
|
H10 |
C6 |
H15 |
108.333 |
|
H10 |
C6 |
H16 |
108.749 |
|
H11 |
C7 |
H17 |
108.333 |
|
H11 |
C7 |
H18 |
108.749 |
|
H12 |
C8 |
H19 |
108.333 |
|
H12 |
C8 |
H20 |
108.749 |
|
H13 |
C5 |
H14 |
108.147 |
|
H15 |
C6 |
H16 |
108.147 |
|
H17 |
C7 |
H18 |
108.147 |
|
H19 |
C8 |
H20 |
108.147 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.