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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
wB97X-D/TZVP
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2299 |
0.7486 |
0.0000 |
|
-0.0251 |
0.2285 |
0.7486 |
| C2 |
0.2299 |
-0.7486 |
0.0000 |
|
0.0251 |
-0.2285 |
-0.7486 |
| H3 |
-1.3281 |
0.7479 |
0.0000 |
|
-0.1452 |
1.3202 |
0.7479 |
| H4 |
1.3281 |
-0.7479 |
0.0000 |
|
0.1452 |
-1.3202 |
-0.7479 |
| C5 |
0.2299 |
1.5409 |
1.2279 |
|
1.2457 |
-0.0943 |
1.5409 |
| C6 |
0.2299 |
1.5409 |
-1.2279 |
|
-1.1955 |
-0.3627 |
1.5409 |
| C7 |
-0.2299 |
-1.5409 |
1.2279 |
|
1.1955 |
0.3627 |
-1.5409 |
| C8 |
-0.2299 |
-1.5409 |
-1.2279 |
|
-1.2457 |
0.0943 |
-1.5409 |
| H9 |
1.3177 |
1.6582 |
1.2210 |
|
1.3577 |
-1.1763 |
1.6582 |
| H10 |
1.3177 |
1.6582 |
-1.2210 |
|
-1.0696 |
-1.4432 |
1.6582 |
| H11 |
-1.3177 |
-1.6582 |
1.2210 |
|
1.0696 |
1.4432 |
-1.6582 |
| H12 |
-1.3177 |
-1.6582 |
-1.2210 |
|
-1.3577 |
1.1763 |
-1.6582 |
| H13 |
-0.2057 |
2.5425 |
1.2259 |
|
1.1961 |
0.3385 |
2.5425 |
| H14 |
-0.0457 |
1.0809 |
2.1736 |
|
2.1556 |
0.2830 |
1.0809 |
| H15 |
-0.2057 |
2.5425 |
-1.2259 |
|
-1.2411 |
0.0704 |
2.5425 |
| H16 |
-0.0457 |
1.0809 |
-2.1736 |
|
-2.1656 |
-0.1922 |
1.0809 |
| H17 |
0.2057 |
-2.5425 |
1.2259 |
|
1.2411 |
-0.0704 |
-2.5425 |
| H18 |
0.0457 |
-1.0809 |
2.1736 |
|
2.1656 |
0.1922 |
-1.0809 |
| H19 |
0.2057 |
-2.5425 |
-1.2259 |
|
-1.1961 |
-0.3385 |
-2.5425 |
| H20 |
0.0457 |
-1.0809 |
-2.1736 |
|
-2.1556 |
-0.2830 |
-1.0809 |
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 |
|
1.5662 |
1.0983 |
2.1603 |
1.5320 |
1.5320 |
2.5980 |
2.5980 |
2.1710 |
2.1710 |
2.9098 |
2.9098 |
2.1730 |
2.2066 |
2.1730 |
2.2066 |
3.5389 |
2.8544 |
3.5389 |
2.8544 |
| C2 |
1.5662 |
| 2.1603 |
1.0983 |
2.5980 |
2.5980 |
1.5320 |
1.5320 |
2.9098 |
2.9098 |
2.1710 |
2.1710 |
3.5389 |
2.8544 |
3.5389 |
2.8544 |
2.1730 |
2.2066 |
2.1730 |
2.2066 |
| H3 |
1.0983 |
2.1603 |
| 3.0484 |
2.1364 |
2.1364 |
2.8200 |
2.8200 |
3.0528 |
3.0528 |
2.6982 |
2.6982 |
2.4461 |
2.5456 |
2.4461 |
2.5456 |
3.8317 |
3.1553 |
3.8317 |
3.1553 |
| H4 |
2.1603 |
1.0983 |
3.0484 |
| 2.8200 |
2.8200 |
2.1364 |
2.1364 |
2.6982 |
2.6982 |
3.0528 |
3.0528 |
3.8317 |
3.1553 |
3.8317 |
3.1553 |
2.4461 |
2.5456 |
2.4461 |
2.5456 |
| C5 |
1.5320 |
2.5980 |
2.1364 |
2.8200 |
| 2.4559 |
3.1160 |
3.9674 |
1.0941 |
2.6822 |
3.5538 |
4.3159 |
1.0922 |
1.0871 |
2.6860 |
3.4436 |
4.0835 |
2.7932 |
4.7641 |
4.2986 |
| C6 |
1.5320 |
2.5980 |
2.1364 |
2.8200 |
2.4559 |
| 3.9674 |
3.1160 |
2.6822 |
1.0941 |
4.3159 |
3.5538 |
2.6860 |
3.4436 |
1.0922 |
1.0871 |
4.7641 |
4.2986 |
4.0835 |
2.7932 |
| C7 |
2.5980 |
1.5320 |
2.8200 |
2.1364 |
3.1160 |
3.9674 |
| 2.4559 |
3.5538 |
4.3159 |
1.0941 |
2.6822 |
4.0835 |
2.7932 |
4.7641 |
4.2986 |
1.0922 |
1.0871 |
2.6860 |
3.4436 |
| C8 |
2.5980 |
1.5320 |
2.8200 |
2.1364 |
3.9674 |
3.1160 |
2.4559 |
| 4.3159 |
3.5538 |
2.6822 |
1.0941 |
4.7641 |
4.2986 |
4.0835 |
2.7932 |
2.6860 |
3.4436 |
1.0922 |
1.0871 |
| H9 |
2.1710 |
2.9098 |
3.0528 |
2.6982 |
1.0941 |
2.6822 |
3.5538 |
4.3159 |
| 2.4420 |
4.2360 |
4.8895 |
1.7614 |
1.7605 |
3.0150 |
3.7034 |
4.3454 |
3.1667 |
4.9870 |
4.5435 |
| H10 |
2.1710 |
2.9098 |
3.0528 |
2.6982 |
2.6822 |
1.0941 |
4.3159 |
3.5538 |
2.4420 |
| 4.8895 |
4.2360 |
3.0150 |
3.7034 |
1.7614 |
1.7605 |
4.9870 |
4.5435 |
4.3454 |
3.1667 |
| H11 |
2.9098 |
2.1710 |
2.6982 |
3.0528 |
3.5538 |
4.3159 |
1.0941 |
2.6822 |
4.2360 |
4.8895 |
| 2.4420 |
4.3454 |
3.1667 |
4.9870 |
4.5435 |
1.7614 |
1.7605 |
3.0150 |
3.7034 |
| H12 |
2.9098 |
2.1710 |
2.6982 |
3.0528 |
4.3159 |
3.5538 |
2.6822 |
1.0941 |
4.8895 |
4.2360 |
2.4420 |
| 4.9870 |
4.5435 |
4.3454 |
3.1667 |
3.0150 |
3.7034 |
1.7614 |
1.7605 |
| H13 |
2.1730 |
3.5389 |
2.4461 |
3.8317 |
1.0922 |
2.6860 |
4.0835 |
4.7641 |
1.7614 |
3.0150 |
4.3454 |
4.9870 |
| 1.7493 |
2.4519 |
3.7039 |
5.1017 |
3.7537 |
5.6603 |
4.9748 |
| H14 |
2.2066 |
2.8544 |
2.5456 |
3.1553 |
1.0871 |
3.4436 |
2.7932 |
4.2986 |
1.7605 |
3.7034 |
3.1667 |
4.5435 |
1.7493 |
| 3.7039 |
4.3472 |
3.7537 |
2.1636 |
4.9748 |
4.8559 |
| H15 |
2.1730 |
3.5389 |
2.4461 |
3.8317 |
2.6860 |
1.0922 |
4.7641 |
4.0835 |
3.0150 |
1.7614 |
4.9870 |
4.3454 |
2.4519 |
3.7039 |
| 1.7493 |
5.6603 |
4.9748 |
5.1017 |
3.7537 |
| H16 |
2.2066 |
2.8544 |
2.5456 |
3.1553 |
3.4436 |
1.0871 |
4.2986 |
2.7932 |
3.7034 |
1.7605 |
4.5435 |
3.1667 |
3.7039 |
4.3472 |
1.7493 |
| 4.9748 |
4.8559 |
3.7537 |
2.1636 |
| H17 |
3.5389 |
2.1730 |
3.8317 |
2.4461 |
4.0835 |
4.7641 |
1.0922 |
2.6860 |
4.3454 |
4.9870 |
1.7614 |
3.0150 |
5.1017 |
3.7537 |
5.6603 |
4.9748 |
| 1.7493 |
2.4519 |
3.7039 |
| H18 |
2.8544 |
2.2066 |
3.1553 |
2.5456 |
2.7932 |
4.2986 |
1.0871 |
3.4436 |
3.1667 |
4.5435 |
1.7605 |
3.7034 |
3.7537 |
2.1636 |
4.9748 |
4.8559 |
1.7493 |
| 3.7039 |
4.3472 |
| H19 |
3.5389 |
2.1730 |
3.8317 |
2.4461 |
4.7641 |
4.0835 |
2.6860 |
1.0922 |
4.9870 |
4.3454 |
3.0150 |
1.7614 |
5.6603 |
4.9748 |
5.1017 |
3.7537 |
2.4519 |
3.7039 |
| 1.7493 |
| H20 |
2.8544 |
2.2066 |
3.1553 |
2.5456 |
4.2986 |
2.7932 |
3.4436 |
1.0871 |
4.5435 |
3.1667 |
3.7034 |
1.7605 |
4.9748 |
4.8559 |
3.7537 |
2.1636 |
3.7039 |
4.3472 |
1.7493 |
|
Maximum atom distance is 5.6603Å
between atoms H13 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C7 |
113.973 |
|
C1 |
C2 |
C8 |
113.973 |
|
C2 |
C1 |
C5 |
113.973 |
|
C2 |
C1 |
C6 |
113.973 |
|
C5 |
C1 |
C6 |
106.553 |
|
C7 |
C2 |
C8 |
106.553 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
107.033 |
|
C1 |
C5 |
H9 |
110.409 |
|
C1 |
C5 |
H13 |
110.679 |
|
C1 |
C5 |
H14 |
113.720 |
|
C1 |
C6 |
H10 |
110.409 |
|
C1 |
C6 |
H15 |
110.679 |
|
C1 |
C6 |
H16 |
113.720 |
|
C2 |
C1 |
H3 |
107.033 |
|
C2 |
C7 |
H11 |
110.409 |
|
C2 |
C7 |
H17 |
110.679 |
|
C2 |
C7 |
H18 |
113.720 |
|
C2 |
C8 |
H12 |
110.409 |
|
C2 |
C8 |
H19 |
110.679 |
|
C2 |
C8 |
H20 |
113.720 |
|
H3 |
C1 |
C5 |
107.484 |
|
H3 |
C1 |
C6 |
107.484 |
|
H4 |
C2 |
C7 |
107.484 |
|
H4 |
C2 |
C8 |
107.484 |
|
H9 |
C5 |
H13 |
107.348 |
|
H9 |
C5 |
H14 |
107.631 |
|
H10 |
C6 |
H15 |
107.348 |
|
H10 |
C6 |
H16 |
107.631 |
|
H11 |
C7 |
H17 |
107.348 |
|
H11 |
C7 |
H18 |
107.631 |
|
H12 |
C8 |
H19 |
107.348 |
|
H12 |
C8 |
H20 |
107.631 |
|
H13 |
C5 |
H14 |
106.775 |
|
H15 |
C6 |
H16 |
106.775 |
|
H17 |
C7 |
H18 |
106.775 |
|
H19 |
C8 |
H20 |
106.775 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.