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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
CCD/6-31G
Point group is C2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.4273 |
0.6466 |
0.0000 |
|
0.5758 |
-0.5189 |
0.0000 |
C2 |
0.4273 |
-0.6466 |
0.0000 |
|
-0.5758 |
0.5189 |
0.0000 |
C3 |
0.4273 |
1.9380 |
0.0000 |
|
1.9801 |
0.1338 |
0.0000 |
C4 |
-0.4273 |
-1.9380 |
0.0000 |
|
-1.9801 |
-0.1338 |
0.0000 |
H5 |
-1.0899 |
0.6403 |
0.8861 |
|
0.4707 |
-1.1732 |
0.8861 |
H6 |
-1.0899 |
0.6403 |
-0.8861 |
|
0.4707 |
-1.1732 |
-0.8861 |
H7 |
1.0899 |
-0.6403 |
0.8861 |
|
-0.4707 |
1.1732 |
0.8861 |
H8 |
1.0899 |
-0.6403 |
-0.8861 |
|
-0.4707 |
1.1732 |
-0.8861 |
H9 |
-0.2089 |
2.8388 |
0.0000 |
|
2.7760 |
-0.6295 |
0.0000 |
H10 |
1.0757 |
1.9777 |
0.8923 |
|
2.1159 |
0.7691 |
0.8923 |
H11 |
1.0757 |
1.9777 |
-0.8923 |
|
2.1159 |
0.7691 |
-0.8923 |
H12 |
0.2089 |
-2.8388 |
0.0000 |
|
-2.7760 |
0.6295 |
0.0000 |
H13 |
-1.0757 |
-1.9777 |
0.8923 |
|
-2.1159 |
-0.7691 |
0.8923 |
H14 |
-1.0757 |
-1.9777 |
-0.8923 |
|
-2.1159 |
-0.7691 |
-0.8923 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
C1 |
|
1.5501 |
1.5486 |
2.5847 |
1.1065 |
1.1065 |
2.1779 |
2.1779 |
2.2030 |
2.1971 |
2.1971 |
3.5430 |
2.8468 |
2.8468 |
C2 |
1.5501 |
| 2.5847 |
1.5486 |
2.1779 |
2.1779 |
1.1065 |
1.1065 |
3.5430 |
2.8468 |
2.8468 |
2.2030 |
2.1971 |
2.1971 |
C3 |
1.5486 |
2.5847 |
| 3.9692 |
2.1844 |
2.1844 |
2.8057 |
2.8057 |
1.1028 |
1.1038 |
1.1038 |
4.7819 |
4.2882 |
4.2882 |
C4 |
2.5847 |
1.5486 |
3.9692 |
| 2.8057 |
2.8057 |
2.1844 |
2.1844 |
4.7819 |
4.2882 |
4.2882 |
1.1028 |
1.1038 |
1.1038 |
H5 |
1.1065 |
2.1779 |
2.1844 |
2.8057 |
| 1.7723 |
2.5281 |
3.0875 |
2.5289 |
2.5454 |
3.1051 |
3.8179 |
2.6180 |
3.1650 |
H6 |
1.1065 |
2.1779 |
2.1844 |
2.8057 |
1.7723 |
| 3.0875 |
2.5281 |
2.5289 |
3.1051 |
2.5454 |
3.8179 |
3.1650 |
2.6180 |
H7 |
2.1779 |
1.1065 |
2.8057 |
2.1844 |
2.5281 |
3.0875 |
| 1.7723 |
3.8179 |
2.6180 |
3.1650 |
2.5289 |
2.5454 |
3.1051 |
H8 |
2.1779 |
1.1065 |
2.8057 |
2.1844 |
3.0875 |
2.5281 |
1.7723 |
| 3.8179 |
3.1650 |
2.6180 |
2.5289 |
3.1051 |
2.5454 |
H9 |
2.2030 |
3.5430 |
1.1028 |
4.7819 |
2.5289 |
2.5289 |
3.8179 |
3.8179 |
| 1.7855 |
1.7855 |
5.6930 |
4.9746 |
4.9746 |
H10 |
2.1971 |
2.8468 |
1.1038 |
4.2882 |
2.5454 |
3.1051 |
2.6180 |
3.1650 |
1.7855 |
| 1.7847 |
4.9746 |
4.5027 |
4.8435 |
H11 |
2.1971 |
2.8468 |
1.1038 |
4.2882 |
3.1051 |
2.5454 |
3.1650 |
2.6180 |
1.7855 |
1.7847 |
| 4.9746 |
4.8435 |
4.5027 |
H12 |
3.5430 |
2.2030 |
4.7819 |
1.1028 |
3.8179 |
3.8179 |
2.5289 |
2.5289 |
5.6930 |
4.9746 |
4.9746 |
| 1.7855 |
1.7855 |
H13 |
2.8468 |
2.1971 |
4.2882 |
1.1038 |
2.6180 |
3.1650 |
2.5454 |
3.1051 |
4.9746 |
4.5027 |
4.8435 |
1.7855 |
| 1.7847 |
H14 |
2.8468 |
2.1971 |
4.2882 |
1.1038 |
3.1650 |
2.6180 |
3.1051 |
2.5454 |
4.9746 |
4.8435 |
4.5027 |
1.7855 |
1.7847 |
|
Maximum atom distance is 5.6930Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
113.049 |
|
C2 |
C1 |
C3 |
113.049 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
108.986 |
|
C1 |
C2 |
H8 |
108.986 |
C1 |
C3 |
H9 |
111.274 |
|
C1 |
C3 |
H11 |
110.745 |
C1 |
C3 |
H12 |
30.877 |
|
C2 |
C1 |
H5 |
108.986 |
C2 |
C1 |
H6 |
108.986 |
|
C2 |
C4 |
H10 |
17.266 |
C2 |
C4 |
H13 |
110.745 |
|
C2 |
C4 |
H14 |
110.745 |
C3 |
C1 |
H5 |
109.591 |
|
C3 |
C1 |
H6 |
109.591 |
C4 |
C2 |
H7 |
109.591 |
|
C4 |
C2 |
H8 |
109.591 |
H5 |
C1 |
H6 |
106.420 |
|
H7 |
C2 |
H8 |
106.420 |
H9 |
C3 |
H11 |
108.030 |
|
H9 |
C3 |
H12 |
142.151 |
H10 |
C4 |
H13 |
94.045 |
|
H10 |
C4 |
H14 |
114.016 |
H11 |
C3 |
H12 |
93.599 |
|
H13 |
C4 |
H14 |
107.888 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.