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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=FULL/6-31+G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4210 |
0.6353 |
0.0000 |
|
0.5651 |
-0.5113 |
0.0000 |
| C2 |
0.4210 |
-0.6353 |
0.0000 |
|
-0.5651 |
0.5113 |
0.0000 |
| C3 |
0.4210 |
1.9055 |
0.0000 |
|
1.9471 |
0.1312 |
0.0000 |
| C4 |
-0.4210 |
-1.9055 |
0.0000 |
|
-1.9471 |
-0.1312 |
0.0000 |
| H5 |
-1.0751 |
0.6287 |
0.8755 |
|
0.4607 |
-1.1571 |
0.8755 |
| H6 |
-1.0751 |
0.6287 |
-0.8755 |
|
0.4607 |
-1.1571 |
-0.8755 |
| H7 |
1.0751 |
-0.6287 |
0.8755 |
|
-0.4607 |
1.1571 |
0.8755 |
| H8 |
1.0751 |
-0.6287 |
-0.8755 |
|
-0.4607 |
1.1571 |
-0.8755 |
| H9 |
-0.2026 |
2.7985 |
0.0000 |
|
2.7367 |
-0.6191 |
0.0000 |
| H10 |
1.0620 |
1.9440 |
0.8806 |
|
2.0810 |
0.7592 |
0.8806 |
| H11 |
1.0620 |
1.9440 |
-0.8806 |
|
2.0810 |
0.7592 |
-0.8806 |
| H12 |
0.2026 |
-2.7985 |
0.0000 |
|
-2.7367 |
0.6191 |
0.0000 |
| H13 |
-1.0620 |
-1.9440 |
0.8806 |
|
-2.0810 |
-0.7592 |
0.8806 |
| H14 |
-1.0620 |
-1.9440 |
-0.8806 |
|
-2.0810 |
-0.7592 |
-0.8806 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5242 |
1.5240 |
2.5408 |
1.0929 |
1.0929 |
2.1453 |
2.1453 |
2.1743 |
2.1651 |
2.1651 |
3.4900 |
2.7998 |
2.7998 |
| C2 |
1.5242 |
| 2.5408 |
1.5240 |
2.1453 |
2.1453 |
1.0929 |
1.0929 |
3.4900 |
2.7998 |
2.7998 |
2.1743 |
2.1651 |
2.1651 |
| C3 |
1.5240 |
2.5408 |
| 3.9030 |
2.1530 |
2.1530 |
2.7598 |
2.7598 |
1.0892 |
1.0899 |
1.0899 |
4.7091 |
4.2183 |
4.2183 |
| C4 |
2.5408 |
1.5240 |
3.9030 |
| 2.7598 |
2.7598 |
2.1530 |
2.1530 |
4.7091 |
4.2183 |
4.2183 |
1.0892 |
1.0899 |
1.0899 |
| H5 |
1.0929 |
2.1453 |
2.1530 |
2.7598 |
| 1.7510 |
2.4909 |
3.0448 |
2.4972 |
2.5095 |
3.0630 |
3.7610 |
2.5727 |
3.1150 |
| H6 |
1.0929 |
2.1453 |
2.1530 |
2.7598 |
1.7510 |
| 3.0448 |
2.4909 |
2.4972 |
3.0630 |
2.5095 |
3.7610 |
3.1150 |
2.5727 |
| H7 |
2.1453 |
1.0929 |
2.7598 |
2.1530 |
2.4909 |
3.0448 |
| 1.7510 |
3.7610 |
2.5727 |
3.1150 |
2.4972 |
2.5095 |
3.0630 |
| H8 |
2.1453 |
1.0929 |
2.7598 |
2.1530 |
3.0448 |
2.4909 |
1.7510 |
| 3.7610 |
3.1150 |
2.5727 |
2.4972 |
3.0630 |
2.5095 |
| H9 |
2.1743 |
3.4900 |
1.0892 |
4.7091 |
2.4972 |
2.4972 |
3.7610 |
3.7610 |
| 1.7621 |
1.7621 |
5.6117 |
4.8996 |
4.8996 |
| H10 |
2.1651 |
2.7998 |
1.0899 |
4.2183 |
2.5095 |
3.0630 |
2.5727 |
3.1150 |
1.7621 |
| 1.7613 |
4.8996 |
4.4304 |
4.7677 |
| H11 |
2.1651 |
2.7998 |
1.0899 |
4.2183 |
3.0630 |
2.5095 |
3.1150 |
2.5727 |
1.7621 |
1.7613 |
| 4.8996 |
4.7677 |
4.4304 |
| H12 |
3.4900 |
2.1743 |
4.7091 |
1.0892 |
3.7610 |
3.7610 |
2.4972 |
2.4972 |
5.6117 |
4.8996 |
4.8996 |
| 1.7621 |
1.7621 |
| H13 |
2.7998 |
2.1651 |
4.2183 |
1.0899 |
2.5727 |
3.1150 |
2.5095 |
3.0630 |
4.8996 |
4.4304 |
4.7677 |
1.7621 |
| 1.7613 |
| H14 |
2.7998 |
2.1651 |
4.2183 |
1.0899 |
3.1150 |
2.5727 |
3.0630 |
2.5095 |
4.8996 |
4.7677 |
4.4304 |
1.7621 |
1.7613 |
|
Maximum atom distance is 5.6117Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.926 |
|
C2 |
C1 |
C3 |
112.926 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.003 |
|
C1 |
C2 |
H8 |
109.003 |
|
C1 |
C3 |
H9 |
111.532 |
|
C1 |
C3 |
H11 |
110.757 |
|
C1 |
C3 |
H12 |
30.882 |
|
C2 |
C1 |
H5 |
109.003 |
|
C2 |
C1 |
H6 |
109.003 |
|
C2 |
C4 |
H10 |
17.275 |
|
C2 |
C4 |
H13 |
110.757 |
|
C2 |
C4 |
H14 |
110.757 |
|
C3 |
C1 |
H5 |
109.616 |
|
C3 |
C1 |
H6 |
109.616 |
|
C4 |
C2 |
H7 |
109.616 |
|
C4 |
C2 |
H8 |
109.616 |
|
H5 |
C1 |
H6 |
106.468 |
|
H7 |
C2 |
H8 |
106.468 |
|
H9 |
C3 |
H11 |
107.925 |
|
H9 |
C3 |
H12 |
142.413 |
|
H10 |
C4 |
H13 |
94.033 |
|
H10 |
C4 |
H14 |
114.060 |
|
H11 |
C3 |
H12 |
93.587 |
|
H13 |
C4 |
H14 |
107.800 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.