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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
B3PW91/3-21G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7758 |
0.0000 |
|
0.0000 |
0.0000 |
0.7758 |
| C2 |
0.0000 |
-0.7758 |
0.0000 |
|
-0.0000 |
-0.0000 |
-0.7758 |
| H3 |
-1.0510 |
1.1062 |
0.0000 |
|
-0.4269 |
0.9605 |
1.1062 |
| H4 |
1.0510 |
-1.1062 |
0.0000 |
|
0.4269 |
-0.9605 |
-1.1062 |
| C5 |
0.6976 |
1.3435 |
1.2527 |
|
1.4281 |
-0.1287 |
1.3435 |
| C6 |
0.6976 |
1.3435 |
-1.2527 |
|
-0.8615 |
-1.1462 |
1.3435 |
| C7 |
-0.6976 |
-1.3435 |
1.2527 |
|
0.8615 |
1.1462 |
-1.3435 |
| C8 |
-0.6976 |
-1.3435 |
-1.2527 |
|
-1.4281 |
0.1287 |
-1.3435 |
| H9 |
1.7288 |
0.9694 |
1.3090 |
|
1.8983 |
-1.0483 |
0.9694 |
| H10 |
1.7288 |
0.9694 |
-1.3090 |
|
-0.4940 |
-2.1114 |
0.9694 |
| H11 |
-1.7288 |
-0.9694 |
1.3090 |
|
0.4940 |
2.1114 |
-0.9694 |
| H12 |
-1.7288 |
-0.9694 |
-1.3090 |
|
-1.8983 |
1.0483 |
-0.9694 |
| H13 |
0.7349 |
2.4389 |
1.2030 |
|
1.3978 |
-0.1830 |
2.4389 |
| H14 |
0.1760 |
1.0657 |
2.1744 |
|
2.0585 |
0.7222 |
1.0657 |
| H15 |
0.7349 |
2.4389 |
-1.2030 |
|
-0.8009 |
-1.1601 |
2.4389 |
| H16 |
0.1760 |
1.0657 |
-2.1744 |
|
-1.9155 |
-1.0439 |
1.0657 |
| H17 |
-0.7349 |
-2.4389 |
1.2030 |
|
0.8009 |
1.1601 |
-2.4389 |
| H18 |
-0.1760 |
-1.0657 |
2.1744 |
|
1.9155 |
1.0439 |
-1.0657 |
| H19 |
-0.7349 |
-2.4389 |
-1.2030 |
|
-1.3978 |
0.1830 |
-2.4389 |
| H20 |
-0.1760 |
-1.0657 |
-2.1744 |
|
-2.0585 |
-0.7222 |
-1.0657 |
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 |
|
1.5516 |
1.1017 |
2.1556 |
1.5421 |
1.5421 |
2.5588 |
2.5588 |
2.1771 |
2.1771 |
2.7835 |
2.7835 |
2.1802 |
2.2007 |
2.1802 |
2.2007 |
3.5102 |
2.8548 |
3.5102 |
2.8548 |
| C2 |
1.5516 |
| 2.1556 |
1.1017 |
2.5588 |
2.5588 |
1.5421 |
1.5421 |
2.7835 |
2.7835 |
2.1771 |
2.1771 |
3.5102 |
2.8548 |
3.5102 |
2.8548 |
2.1802 |
2.2007 |
2.1802 |
2.2007 |
| H3 |
1.1017 |
2.1556 |
| 3.0518 |
2.1641 |
2.1641 |
2.7741 |
2.7741 |
3.0757 |
3.0757 |
2.5458 |
2.5458 |
2.5323 |
2.4971 |
2.5323 |
2.4971 |
3.7570 |
3.1954 |
3.7570 |
3.1954 |
| H4 |
2.1556 |
1.1017 |
3.0518 |
| 2.7741 |
2.7741 |
2.1641 |
2.1641 |
2.5458 |
2.5458 |
3.0757 |
3.0757 |
3.7570 |
3.1954 |
3.7570 |
3.1954 |
2.5323 |
2.4971 |
2.5323 |
2.4971 |
| C5 |
1.5421 |
2.5588 |
2.1641 |
2.7741 |
| 2.5054 |
3.0276 |
3.9298 |
1.0985 |
2.7867 |
3.3526 |
4.2189 |
1.0972 |
1.0949 |
2.6892 |
3.4777 |
4.0449 |
2.7234 |
4.7317 |
4.2793 |
| C6 |
1.5421 |
2.5588 |
2.1641 |
2.7741 |
2.5054 |
| 3.9298 |
3.0276 |
2.7867 |
1.0985 |
4.2189 |
3.3526 |
2.6892 |
3.4777 |
1.0972 |
1.0949 |
4.7317 |
4.2793 |
4.0449 |
2.7234 |
| C7 |
2.5588 |
1.5421 |
2.7741 |
2.1641 |
3.0276 |
3.9298 |
| 2.5054 |
3.3526 |
4.2189 |
1.0985 |
2.7867 |
4.0449 |
2.7234 |
4.7317 |
4.2793 |
1.0972 |
1.0949 |
2.6892 |
3.4777 |
| C8 |
2.5588 |
1.5421 |
2.7741 |
2.1641 |
3.9298 |
3.0276 |
2.5054 |
| 4.2189 |
3.3526 |
2.7867 |
1.0985 |
4.7317 |
4.2793 |
4.0449 |
2.7234 |
2.6892 |
3.4777 |
1.0972 |
1.0949 |
| H9 |
2.1771 |
2.7835 |
3.0757 |
2.5458 |
1.0985 |
2.7867 |
3.3526 |
4.2189 |
| 2.6179 |
3.9641 |
4.7506 |
1.7773 |
1.7803 |
3.0753 |
3.8150 |
4.2069 |
2.9187 |
4.8986 |
4.4614 |
| H10 |
2.1771 |
2.7835 |
3.0757 |
2.5458 |
2.7867 |
1.0985 |
4.2189 |
3.3526 |
2.6179 |
| 4.7506 |
3.9641 |
3.0753 |
3.8150 |
1.7773 |
1.7803 |
4.8986 |
4.4614 |
4.2069 |
2.9187 |
| H11 |
2.7835 |
2.1771 |
2.5458 |
3.0757 |
3.3526 |
4.2189 |
1.0985 |
2.7867 |
3.9641 |
4.7506 |
| 2.6179 |
4.2069 |
2.9187 |
4.8986 |
4.4614 |
1.7773 |
1.7803 |
3.0753 |
3.8150 |
| H12 |
2.7835 |
2.1771 |
2.5458 |
3.0757 |
4.2189 |
3.3526 |
2.7867 |
1.0985 |
4.7506 |
3.9641 |
2.6179 |
| 4.8986 |
4.4614 |
4.2069 |
2.9187 |
3.0753 |
3.8150 |
1.7773 |
1.7803 |
| H13 |
2.1802 |
3.5102 |
2.5323 |
3.7570 |
1.0972 |
2.6892 |
4.0449 |
4.7317 |
1.7773 |
3.0753 |
4.2069 |
4.8986 |
| 1.7725 |
2.4060 |
3.6885 |
5.0945 |
3.7491 |
5.6340 |
4.9517 |
| H14 |
2.2007 |
2.8548 |
2.4971 |
3.1954 |
1.0949 |
3.4777 |
2.7234 |
4.2793 |
1.7803 |
3.8150 |
2.9187 |
4.4614 |
1.7725 |
| 3.6885 |
4.3488 |
3.7491 |
2.1602 |
4.9517 |
4.8558 |
| H15 |
2.1802 |
3.5102 |
2.5323 |
3.7570 |
2.6892 |
1.0972 |
4.7317 |
4.0449 |
3.0753 |
1.7773 |
4.8986 |
4.2069 |
2.4060 |
3.6885 |
| 1.7725 |
5.6340 |
4.9517 |
5.0945 |
3.7491 |
| H16 |
2.2007 |
2.8548 |
2.4971 |
3.1954 |
3.4777 |
1.0949 |
4.2793 |
2.7234 |
3.8150 |
1.7803 |
4.4614 |
2.9187 |
3.6885 |
4.3488 |
1.7725 |
| 4.9517 |
4.8558 |
3.7491 |
2.1602 |
| H17 |
3.5102 |
2.1802 |
3.7570 |
2.5323 |
4.0449 |
4.7317 |
1.0972 |
2.6892 |
4.2069 |
4.8986 |
1.7773 |
3.0753 |
5.0945 |
3.7491 |
5.6340 |
4.9517 |
| 1.7725 |
2.4060 |
3.6885 |
| H18 |
2.8548 |
2.2007 |
3.1954 |
2.4971 |
2.7234 |
4.2793 |
1.0949 |
3.4777 |
2.9187 |
4.4614 |
1.7803 |
3.8150 |
3.7491 |
2.1602 |
4.9517 |
4.8558 |
1.7725 |
| 3.6885 |
4.3488 |
| H19 |
3.5102 |
2.1802 |
3.7570 |
2.5323 |
4.7317 |
4.0449 |
2.6892 |
1.0972 |
4.8986 |
4.2069 |
3.0753 |
1.7773 |
5.6340 |
4.9517 |
5.0945 |
3.7491 |
2.4060 |
3.6885 |
| 1.7725 |
| H20 |
2.8548 |
2.2007 |
3.1954 |
2.4971 |
4.2793 |
2.7234 |
3.4777 |
1.0949 |
4.4614 |
2.9187 |
3.8150 |
1.7803 |
4.9517 |
4.8558 |
3.7491 |
2.1602 |
3.6885 |
4.3488 |
1.7725 |
|
Maximum atom distance is 5.6340Å
between atoms H13 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C7 |
111.600 |
|
C1 |
C2 |
C8 |
111.600 |
|
C2 |
C1 |
C5 |
111.600 |
|
C2 |
C1 |
C6 |
111.600 |
|
C5 |
C1 |
C6 |
108.648 |
|
C7 |
C2 |
C8 |
108.648 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
107.451 |
|
C1 |
C5 |
H9 |
109.930 |
|
C1 |
C5 |
H13 |
110.248 |
|
C1 |
C5 |
H14 |
112.021 |
|
C1 |
C6 |
H10 |
109.930 |
|
C1 |
C6 |
H15 |
110.248 |
|
C1 |
C6 |
H16 |
112.021 |
|
C2 |
C1 |
H3 |
107.451 |
|
C2 |
C7 |
H11 |
109.930 |
|
C2 |
C7 |
H17 |
110.248 |
|
C2 |
C7 |
H18 |
112.021 |
|
C2 |
C8 |
H12 |
109.930 |
|
C2 |
C8 |
H19 |
110.248 |
|
C2 |
C8 |
H20 |
112.021 |
|
H3 |
C1 |
C5 |
108.731 |
|
H3 |
C1 |
C6 |
108.731 |
|
H4 |
C2 |
C7 |
108.731 |
|
H4 |
C2 |
C8 |
108.731 |
|
H9 |
C5 |
H13 |
108.087 |
|
H9 |
C5 |
H14 |
108.524 |
|
H10 |
C6 |
H15 |
108.087 |
|
H10 |
C6 |
H16 |
108.524 |
|
H11 |
C7 |
H17 |
108.087 |
|
H11 |
C7 |
H18 |
108.524 |
|
H12 |
C8 |
H19 |
108.087 |
|
H12 |
C8 |
H20 |
108.524 |
|
H13 |
C5 |
H14 |
107.920 |
|
H15 |
C6 |
H16 |
107.920 |
|
H17 |
C7 |
H18 |
107.920 |
|
H19 |
C8 |
H20 |
107.920 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.