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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
MP2/SDD
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4330 |
0.6491 |
0.0000 |
|
0.7068 |
-0.3304 |
0.0000 |
| C2 |
0.4330 |
-0.6491 |
0.0000 |
|
-0.7068 |
0.3304 |
0.0000 |
| C3 |
0.4330 |
1.9473 |
0.0000 |
|
1.8599 |
0.7211 |
0.0000 |
| C4 |
-0.4330 |
-1.9473 |
0.0000 |
|
-1.8599 |
-0.7211 |
0.0000 |
| H5 |
-1.0924 |
0.6425 |
0.8916 |
|
0.7996 |
-0.9833 |
0.8916 |
| H6 |
-1.0924 |
0.6425 |
-0.8916 |
|
0.7996 |
-0.9833 |
-0.8916 |
| H7 |
1.0924 |
-0.6425 |
0.8916 |
|
-0.7996 |
0.9833 |
0.8916 |
| H8 |
1.0924 |
-0.6425 |
-0.8916 |
|
-0.7996 |
0.9833 |
-0.8916 |
| H9 |
-0.2020 |
2.8522 |
0.0000 |
|
2.8501 |
0.2296 |
0.0000 |
| H10 |
1.0820 |
1.9824 |
0.8950 |
|
1.7970 |
1.3680 |
0.8950 |
| H11 |
1.0820 |
1.9824 |
-0.8950 |
|
1.7970 |
1.3680 |
-0.8950 |
| H12 |
0.2020 |
-2.8522 |
0.0000 |
|
-2.8501 |
-0.2296 |
0.0000 |
| H13 |
-1.0820 |
-1.9824 |
0.8950 |
|
-1.7970 |
-1.3680 |
0.8950 |
| H14 |
-1.0820 |
-1.9824 |
-0.8950 |
|
-1.7970 |
-1.3680 |
-0.8950 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5605 |
1.5605 |
2.5963 |
1.1090 |
1.1090 |
2.1886 |
2.1886 |
2.2152 |
2.2077 |
2.2077 |
3.5584 |
2.8543 |
2.8543 |
| C2 |
1.5605 |
| 2.5963 |
1.5605 |
2.1886 |
2.1886 |
1.1090 |
1.1090 |
3.5584 |
2.8543 |
2.8543 |
2.2152 |
2.2077 |
2.2077 |
| C3 |
1.5605 |
2.5963 |
| 3.9896 |
2.1964 |
2.1964 |
2.8172 |
2.8172 |
1.1055 |
1.1061 |
1.1061 |
4.8050 |
4.3056 |
4.3056 |
| C4 |
2.5963 |
1.5605 |
3.9896 |
| 2.8172 |
2.8172 |
2.1964 |
2.1964 |
4.8050 |
4.3056 |
4.3056 |
1.1055 |
1.1061 |
1.1061 |
| H5 |
1.1090 |
2.1886 |
2.1964 |
2.8172 |
| 1.7831 |
2.5347 |
3.0991 |
2.5438 |
2.5541 |
3.1169 |
3.8319 |
2.6249 |
3.1752 |
| H6 |
1.1090 |
2.1886 |
2.1964 |
2.8172 |
1.7831 |
| 3.0991 |
2.5347 |
2.5438 |
3.1169 |
2.5541 |
3.8319 |
3.1752 |
2.6249 |
| H7 |
2.1886 |
1.1090 |
2.8172 |
2.1964 |
2.5347 |
3.0991 |
| 1.7831 |
3.8319 |
2.6249 |
3.1752 |
2.5438 |
2.5541 |
3.1169 |
| H8 |
2.1886 |
1.1090 |
2.8172 |
2.1964 |
3.0991 |
2.5347 |
1.7831 |
| 3.8319 |
3.1752 |
2.6249 |
2.5438 |
3.1169 |
2.5541 |
| H9 |
2.2152 |
3.5584 |
1.1055 |
4.8050 |
2.5438 |
2.5438 |
3.8319 |
3.8319 |
| 1.7906 |
1.7906 |
5.7187 |
4.9949 |
4.9949 |
| H10 |
2.2077 |
2.8543 |
1.1061 |
4.3056 |
2.5541 |
3.1169 |
2.6249 |
3.1752 |
1.7906 |
| 1.7899 |
4.9949 |
4.5169 |
4.8586 |
| H11 |
2.2077 |
2.8543 |
1.1061 |
4.3056 |
3.1169 |
2.5541 |
3.1752 |
2.6249 |
1.7906 |
1.7899 |
| 4.9949 |
4.8586 |
4.5169 |
| H12 |
3.5584 |
2.2152 |
4.8050 |
1.1055 |
3.8319 |
3.8319 |
2.5438 |
2.5438 |
5.7187 |
4.9949 |
4.9949 |
| 1.7906 |
1.7906 |
| H13 |
2.8543 |
2.2077 |
4.3056 |
1.1061 |
2.6249 |
3.1752 |
2.5541 |
3.1169 |
4.9949 |
4.5169 |
4.8586 |
1.7906 |
| 1.7899 |
| H14 |
2.8543 |
2.2077 |
4.3056 |
1.1061 |
3.1752 |
2.6249 |
3.1169 |
2.5541 |
4.9949 |
4.8586 |
4.5169 |
1.7906 |
1.7899 |
|
Maximum atom distance is 5.7187Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.588 |
|
C2 |
C1 |
C3 |
112.588 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.968 |
|
C1 |
C2 |
H8 |
108.968 |
|
C1 |
C3 |
H9 |
111.238 |
|
C1 |
C3 |
H11 |
110.612 |
|
C1 |
C3 |
H12 |
30.950 |
|
C2 |
C1 |
H5 |
108.968 |
|
C2 |
C1 |
H6 |
108.968 |
|
C2 |
C4 |
H10 |
17.347 |
|
C2 |
C4 |
H13 |
110.612 |
|
C2 |
C4 |
H14 |
110.612 |
|
C3 |
C1 |
H5 |
109.570 |
|
C3 |
C1 |
H6 |
109.570 |
|
C4 |
C2 |
H7 |
109.570 |
|
C4 |
C2 |
H8 |
109.570 |
|
H5 |
C1 |
H6 |
107.018 |
|
H7 |
C2 |
H8 |
107.018 |
|
H9 |
C3 |
H11 |
108.121 |
|
H9 |
C3 |
H12 |
142.189 |
|
H10 |
C4 |
H13 |
93.857 |
|
H10 |
C4 |
H14 |
113.806 |
|
H11 |
C3 |
H12 |
93.436 |
|
H13 |
C4 |
H14 |
108.023 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.