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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
PBE1PBE/STO-3G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4304 |
0.6435 |
0.0000 |
|
0.7006 |
-0.3295 |
0.0000 |
| C2 |
0.4304 |
-0.6435 |
0.0000 |
|
-0.7006 |
0.3295 |
0.0000 |
| C3 |
0.4304 |
1.9247 |
0.0000 |
|
1.8389 |
0.7129 |
0.0000 |
| C4 |
-0.4304 |
-1.9247 |
0.0000 |
|
-1.8389 |
-0.7129 |
0.0000 |
| H5 |
-1.0844 |
0.6414 |
0.8855 |
|
0.7961 |
-0.9765 |
0.8855 |
| H6 |
-1.0844 |
0.6414 |
-0.8855 |
|
0.7961 |
-0.9765 |
-0.8855 |
| H7 |
1.0844 |
-0.6414 |
0.8855 |
|
-0.7961 |
0.9765 |
0.8855 |
| H8 |
1.0844 |
-0.6414 |
-0.8855 |
|
-0.7961 |
0.9765 |
-0.8855 |
| H9 |
-0.2051 |
2.8196 |
0.0000 |
|
2.8186 |
0.2181 |
0.0000 |
| H10 |
1.0735 |
1.9594 |
0.8887 |
|
1.7772 |
1.3540 |
0.8887 |
| H11 |
1.0735 |
1.9594 |
-0.8887 |
|
1.7772 |
1.3540 |
-0.8887 |
| H12 |
0.2051 |
-2.8196 |
0.0000 |
|
-2.8186 |
-0.2181 |
0.0000 |
| H13 |
-1.0735 |
-1.9594 |
0.8887 |
|
-1.7772 |
-1.3540 |
0.8887 |
| H14 |
-1.0735 |
-1.9594 |
-0.8887 |
|
-1.7772 |
-1.3540 |
-0.8887 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5484 |
1.5434 |
2.5682 |
1.1009 |
1.1009 |
2.1748 |
2.1748 |
2.1877 |
2.1870 |
2.1870 |
3.5210 |
2.8247 |
2.8247 |
| C2 |
1.5484 |
| 2.5682 |
1.5434 |
2.1748 |
2.1748 |
1.1009 |
1.1009 |
3.5210 |
2.8247 |
2.8247 |
2.1877 |
2.1870 |
2.1870 |
| C3 |
1.5434 |
2.5682 |
| 3.9444 |
2.1738 |
2.1738 |
2.7922 |
2.7922 |
1.0976 |
1.0976 |
1.0976 |
4.7496 |
4.2589 |
4.2589 |
| C4 |
2.5682 |
1.5434 |
3.9444 |
| 2.7922 |
2.7922 |
2.1738 |
2.1738 |
4.7496 |
4.2589 |
4.2589 |
1.0976 |
1.0976 |
1.0976 |
| H5 |
1.1009 |
2.1748 |
2.1738 |
2.7922 |
| 1.7710 |
2.5198 |
3.0799 |
2.5104 |
2.5287 |
3.0890 |
3.7981 |
2.6008 |
3.1484 |
| H6 |
1.1009 |
2.1748 |
2.1738 |
2.7922 |
1.7710 |
| 3.0799 |
2.5198 |
2.5104 |
3.0890 |
2.5287 |
3.7981 |
3.1484 |
2.6008 |
| H7 |
2.1748 |
1.1009 |
2.7922 |
2.1738 |
2.5198 |
3.0799 |
| 1.7710 |
3.7981 |
2.6008 |
3.1484 |
2.5104 |
2.5287 |
3.0890 |
| H8 |
2.1748 |
1.1009 |
2.7922 |
2.1738 |
3.0799 |
2.5198 |
1.7710 |
| 3.7981 |
3.1484 |
2.6008 |
2.5104 |
3.0890 |
2.5287 |
| H9 |
2.1877 |
3.5210 |
1.0976 |
4.7496 |
2.5104 |
2.5104 |
3.7981 |
3.7981 |
| 1.7789 |
1.7789 |
5.6541 |
4.9379 |
4.9379 |
| H10 |
2.1870 |
2.8247 |
1.0976 |
4.2589 |
2.5287 |
3.0890 |
2.6008 |
3.1484 |
1.7789 |
| 1.7775 |
4.9379 |
4.4685 |
4.8091 |
| H11 |
2.1870 |
2.8247 |
1.0976 |
4.2589 |
3.0890 |
2.5287 |
3.1484 |
2.6008 |
1.7789 |
1.7775 |
| 4.9379 |
4.8091 |
4.4685 |
| H12 |
3.5210 |
2.1877 |
4.7496 |
1.0976 |
3.7981 |
3.7981 |
2.5104 |
2.5104 |
5.6541 |
4.9379 |
4.9379 |
| 1.7789 |
1.7789 |
| H13 |
2.8247 |
2.1870 |
4.2589 |
1.0976 |
2.6008 |
3.1484 |
2.5287 |
3.0890 |
4.9379 |
4.4685 |
4.8091 |
1.7789 |
| 1.7775 |
| H14 |
2.8247 |
2.1870 |
4.2589 |
1.0976 |
3.1484 |
2.6008 |
3.0890 |
2.5287 |
4.9379 |
4.8091 |
4.4685 |
1.7789 |
1.7775 |
|
Maximum atom distance is 5.6541Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.331 |
|
C2 |
C1 |
C3 |
112.331 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.186 |
|
C1 |
C2 |
H8 |
109.186 |
|
C1 |
C3 |
H9 |
110.727 |
|
C1 |
C3 |
H11 |
110.676 |
|
C1 |
C3 |
H12 |
31.177 |
|
C2 |
C1 |
H5 |
109.186 |
|
C2 |
C1 |
H6 |
109.186 |
|
C2 |
C4 |
H10 |
17.457 |
|
C2 |
C4 |
H13 |
110.676 |
|
C2 |
C4 |
H14 |
110.676 |
|
C3 |
C1 |
H5 |
109.450 |
|
C3 |
C1 |
H6 |
109.450 |
|
C4 |
C2 |
H7 |
109.450 |
|
C4 |
C2 |
H8 |
109.450 |
|
H5 |
C1 |
H6 |
107.097 |
|
H7 |
C2 |
H8 |
107.097 |
|
H9 |
C3 |
H11 |
108.265 |
|
H9 |
C3 |
H12 |
141.904 |
|
H10 |
C4 |
H13 |
93.833 |
|
H10 |
C4 |
H14 |
113.878 |
|
H11 |
C3 |
H12 |
93.408 |
|
H13 |
C4 |
H14 |
108.136 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.