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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
TPSSh/6-31G(2df,p)
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4226 |
0.6403 |
0.0000 |
|
0.5702 |
0.5134 |
0.0000 |
| C2 |
-0.4226 |
-0.6403 |
0.0000 |
|
-0.5702 |
-0.5134 |
0.0000 |
| C3 |
-0.4226 |
1.9188 |
0.0000 |
|
1.9603 |
-0.1318 |
0.0000 |
| C4 |
0.4226 |
-1.9188 |
0.0000 |
|
-1.9603 |
0.1318 |
0.0000 |
| H5 |
1.0837 |
0.6361 |
0.8773 |
|
0.4675 |
1.1664 |
0.8773 |
| H6 |
1.0837 |
0.6361 |
-0.8773 |
|
0.4675 |
1.1664 |
-0.8773 |
| H7 |
-1.0837 |
-0.6361 |
0.8773 |
|
-0.4675 |
-1.1664 |
0.8773 |
| H8 |
-1.0837 |
-0.6361 |
-0.8773 |
|
-0.4675 |
-1.1664 |
-0.8773 |
| H9 |
0.2046 |
2.8163 |
0.0000 |
|
2.7544 |
0.6222 |
0.0000 |
| H10 |
-0.2046 |
-2.8163 |
0.0000 |
|
-2.7544 |
-0.6222 |
0.0000 |
| H11 |
-1.0690 |
1.9629 |
-0.8841 |
|
2.1003 |
-0.7644 |
-0.8841 |
| H12 |
-1.0690 |
1.9629 |
0.8841 |
|
2.1003 |
-0.7644 |
0.8841 |
| H13 |
1.0690 |
-1.9629 |
-0.8841 |
|
-2.1003 |
0.7644 |
-0.8841 |
| H14 |
1.0690 |
-1.9629 |
0.8841 |
|
-2.1003 |
0.7644 |
0.8841 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5344 |
1.5326 |
2.5591 |
1.0985 |
1.0985 |
2.1606 |
2.1606 |
2.1869 |
3.5131 |
2.1807 |
2.1807 |
2.8242 |
2.8242 |
| C2 |
1.5344 |
| 2.5591 |
1.5326 |
2.1606 |
2.1606 |
1.0985 |
1.0985 |
3.5131 |
2.1869 |
2.8242 |
2.8242 |
2.1807 |
2.1807 |
| C3 |
1.5326 |
2.5591 |
| 3.9295 |
2.1642 |
2.1642 |
2.7811 |
2.7811 |
1.0950 |
4.7401 |
1.0961 |
1.0961 |
4.2513 |
4.2513 |
| C4 |
2.5591 |
1.5326 |
3.9295 |
| 2.7811 |
2.7811 |
2.1642 |
2.1642 |
4.7401 |
1.0950 |
4.2513 |
4.2513 |
1.0961 |
1.0961 |
| H5 |
1.0985 |
2.1606 |
2.1642 |
2.7811 |
| 1.7547 |
2.5132 |
3.0651 |
2.5092 |
3.7880 |
3.0817 |
2.5287 |
3.1397 |
2.5991 |
| H6 |
1.0985 |
2.1606 |
2.1642 |
2.7811 |
1.7547 |
| 3.0651 |
2.5132 |
2.5092 |
3.7880 |
2.5287 |
3.0817 |
2.5991 |
3.1397 |
| H7 |
2.1606 |
1.0985 |
2.7811 |
2.1642 |
2.5132 |
3.0651 |
| 1.7547 |
3.7880 |
2.5092 |
3.1397 |
2.5991 |
3.0817 |
2.5287 |
| H8 |
2.1606 |
1.0985 |
2.7811 |
2.1642 |
3.0651 |
2.5132 |
1.7547 |
| 3.7880 |
2.5092 |
2.5991 |
3.1397 |
2.5287 |
3.0817 |
| H9 |
2.1869 |
3.5131 |
1.0950 |
4.7401 |
2.5092 |
2.5092 |
3.7880 |
3.7880 |
| 5.6475 |
1.7697 |
1.7697 |
4.9366 |
4.9366 |
| H10 |
3.5131 |
2.1869 |
4.7401 |
1.0950 |
3.7880 |
3.7880 |
2.5092 |
2.5092 |
5.6475 |
| 4.9366 |
4.9366 |
1.7697 |
1.7697 |
| H11 |
2.1807 |
2.8242 |
1.0961 |
4.2513 |
3.0817 |
2.5287 |
3.1397 |
2.5991 |
1.7697 |
4.9366 |
| 1.7683 |
4.4702 |
4.8072 |
| H12 |
2.1807 |
2.8242 |
1.0961 |
4.2513 |
2.5287 |
3.0817 |
2.5991 |
3.1397 |
1.7697 |
4.9366 |
1.7683 |
| 4.8072 |
4.4702 |
| H13 |
2.8242 |
2.1807 |
4.2513 |
1.0961 |
3.1397 |
2.5991 |
3.0817 |
2.5287 |
4.9366 |
1.7697 |
4.4702 |
4.8072 |
| 1.7683 |
| H14 |
2.8242 |
2.1807 |
4.2513 |
1.0961 |
2.5991 |
3.1397 |
2.5287 |
3.0817 |
4.9366 |
1.7697 |
4.8072 |
4.4702 |
1.7683 |
|
Maximum atom distance is 5.6475Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
113.105 |
|
C2 |
C1 |
C3 |
113.105 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.165 |
|
C1 |
C2 |
H8 |
109.165 |
|
C1 |
C3 |
H9 |
111.586 |
|
C1 |
C3 |
H11 |
111.026 |
|
C1 |
C3 |
H12 |
111.026 |
|
C2 |
C1 |
H5 |
109.165 |
|
C2 |
C1 |
H6 |
109.165 |
|
C2 |
C4 |
H10 |
111.586 |
|
C2 |
C4 |
H13 |
111.026 |
|
C2 |
C4 |
H14 |
111.026 |
|
C3 |
C1 |
H5 |
109.576 |
|
C3 |
C1 |
H6 |
109.576 |
|
C4 |
C2 |
H7 |
109.576 |
|
C4 |
C2 |
H8 |
109.576 |
|
H5 |
C1 |
H6 |
106.004 |
|
H7 |
C2 |
H8 |
106.004 |
|
H9 |
C3 |
H11 |
107.745 |
|
H9 |
C3 |
H12 |
107.745 |
|
H10 |
C4 |
H13 |
107.745 |
|
H10 |
C4 |
H14 |
107.745 |
|
H11 |
C3 |
H12 |
107.535 |
|
H13 |
C4 |
H14 |
107.535 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.