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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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Geometry for CH3CH2CH2CH3 (Butane)
1Ag Anti
1910171554
InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3 INChIKey=IJDNQMDRQITEOD-UHFFFAOYSA-N
B3LYP/6-31G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4215 |
0.6407 |
0.0000 |
|
0.6971 |
-0.3196 |
0.0000 |
| C2 |
0.4215 |
-0.6407 |
0.0000 |
|
-0.6971 |
0.3196 |
0.0000 |
| C3 |
0.4215 |
1.9196 |
0.0000 |
|
1.8336 |
0.7075 |
0.0000 |
| C4 |
-0.4215 |
-1.9196 |
0.0000 |
|
-1.8336 |
-0.7075 |
0.0000 |
| H5 |
-1.0827 |
0.6371 |
0.8773 |
|
0.7937 |
-0.9737 |
0.8773 |
| H6 |
-1.0827 |
0.6371 |
-0.8773 |
|
0.7937 |
-0.9737 |
-0.8773 |
| H7 |
1.0827 |
-0.6371 |
0.8773 |
|
-0.7937 |
0.9737 |
0.8773 |
| H8 |
1.0827 |
-0.6371 |
-0.8773 |
|
-0.7937 |
0.9737 |
-0.8773 |
| H9 |
-0.2080 |
2.8154 |
0.0000 |
|
2.8145 |
0.2209 |
0.0000 |
| H10 |
1.0679 |
1.9673 |
0.8837 |
|
1.7828 |
1.3537 |
0.8837 |
| H11 |
1.0679 |
1.9673 |
-0.8837 |
|
1.7828 |
1.3537 |
-0.8837 |
| H12 |
0.2080 |
-2.8154 |
0.0000 |
|
-2.8145 |
-0.2209 |
0.0000 |
| H13 |
-1.0679 |
-1.9673 |
0.8837 |
|
-1.7828 |
-1.3537 |
0.8837 |
| H14 |
-1.0679 |
-1.9673 |
-0.8837 |
|
-1.7828 |
-1.3537 |
-0.8837 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5338 |
1.5318 |
2.5603 |
1.0986 |
1.0986 |
2.1598 |
2.1598 |
2.1852 |
2.1816 |
2.1816 |
3.5130 |
2.8286 |
2.8286 |
| C2 |
1.5338 |
| 2.5603 |
1.5318 |
2.1598 |
2.1598 |
1.0986 |
1.0986 |
3.5130 |
2.8286 |
2.8286 |
2.1852 |
2.1816 |
2.1816 |
| C3 |
1.5318 |
2.5603 |
| 3.9307 |
2.1627 |
2.1627 |
2.7827 |
2.7827 |
1.0949 |
1.0960 |
1.0960 |
4.7399 |
4.2553 |
4.2553 |
| C4 |
2.5603 |
1.5318 |
3.9307 |
| 2.7827 |
2.7827 |
2.1627 |
2.1627 |
4.7399 |
4.2553 |
4.2553 |
1.0949 |
1.0960 |
1.0960 |
| H5 |
1.0986 |
2.1598 |
2.1627 |
2.7827 |
| 1.7547 |
2.5124 |
3.0645 |
2.5060 |
2.5288 |
3.0816 |
3.7889 |
2.6045 |
3.1440 |
| H6 |
1.0986 |
2.1598 |
2.1627 |
2.7827 |
1.7547 |
| 3.0645 |
2.5124 |
2.5060 |
3.0816 |
2.5288 |
3.7889 |
3.1440 |
2.6045 |
| H7 |
2.1598 |
1.0986 |
2.7827 |
2.1627 |
2.5124 |
3.0645 |
| 1.7547 |
3.7889 |
2.6045 |
3.1440 |
2.5060 |
2.5288 |
3.0816 |
| H8 |
2.1598 |
1.0986 |
2.7827 |
2.1627 |
3.0645 |
2.5124 |
1.7547 |
| 3.7889 |
3.1440 |
2.6045 |
2.5060 |
3.0816 |
2.5288 |
| H9 |
2.1852 |
3.5130 |
1.0949 |
4.7399 |
2.5060 |
2.5060 |
3.7889 |
3.7889 |
| 1.7687 |
1.7687 |
5.6462 |
4.9392 |
4.9392 |
| H10 |
2.1816 |
2.8286 |
1.0960 |
4.2553 |
2.5288 |
3.0816 |
2.6045 |
3.1440 |
1.7687 |
| 1.7675 |
4.9392 |
4.4770 |
4.8133 |
| H11 |
2.1816 |
2.8286 |
1.0960 |
4.2553 |
3.0816 |
2.5288 |
3.1440 |
2.6045 |
1.7687 |
1.7675 |
| 4.9392 |
4.8133 |
4.4770 |
| H12 |
3.5130 |
2.1852 |
4.7399 |
1.0949 |
3.7889 |
3.7889 |
2.5060 |
2.5060 |
5.6462 |
4.9392 |
4.9392 |
| 1.7687 |
1.7687 |
| H13 |
2.8286 |
2.1816 |
4.2553 |
1.0960 |
2.6045 |
3.1440 |
2.5288 |
3.0816 |
4.9392 |
4.4770 |
4.8133 |
1.7687 |
| 1.7675 |
| H14 |
2.8286 |
2.1816 |
4.2553 |
1.0960 |
3.1440 |
2.6045 |
3.0816 |
2.5288 |
4.9392 |
4.8133 |
4.4770 |
1.7687 |
1.7675 |
|
Maximum atom distance is 5.6462Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
113.269 |
|
C2 |
C1 |
C3 |
113.269 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.149 |
|
C1 |
C2 |
H8 |
109.149 |
|
C1 |
C3 |
H9 |
111.512 |
|
C1 |
C3 |
H11 |
111.159 |
|
C1 |
C3 |
H12 |
30.809 |
|
C2 |
C1 |
H5 |
109.149 |
|
C2 |
C1 |
H6 |
109.149 |
|
C2 |
C4 |
H10 |
17.198 |
|
C2 |
C4 |
H13 |
111.159 |
|
C2 |
C4 |
H14 |
111.159 |
|
C3 |
C1 |
H5 |
109.511 |
|
C3 |
C1 |
H6 |
109.511 |
|
C4 |
C2 |
H7 |
109.511 |
|
C4 |
C2 |
H8 |
109.511 |
|
H5 |
C1 |
H6 |
105.992 |
|
H7 |
C2 |
H8 |
105.992 |
|
H9 |
C3 |
H11 |
107.669 |
|
H9 |
C3 |
H12 |
142.321 |
|
H10 |
C4 |
H13 |
94.517 |
|
H10 |
C4 |
H14 |
114.437 |
|
H11 |
C3 |
H12 |
94.018 |
|
H13 |
C4 |
H14 |
107.482 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.