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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/TZVP
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4214 |
0.6347 |
0.0000 |
|
0.5643 |
-0.5118 |
0.0000 |
| C2 |
0.4214 |
-0.6347 |
0.0000 |
|
-0.5643 |
0.5118 |
0.0000 |
| C3 |
0.4214 |
1.9046 |
0.0000 |
|
1.9462 |
0.1311 |
0.0000 |
| C4 |
-0.4214 |
-1.9046 |
0.0000 |
|
-1.9462 |
-0.1311 |
0.0000 |
| H5 |
-1.0746 |
0.6280 |
0.8773 |
|
0.4598 |
-1.1566 |
0.8773 |
| H6 |
-1.0746 |
0.6280 |
-0.8773 |
|
0.4598 |
-1.1566 |
-0.8773 |
| H7 |
1.0746 |
-0.6280 |
0.8773 |
|
-0.4598 |
1.1566 |
0.8773 |
| H8 |
1.0746 |
-0.6280 |
-0.8773 |
|
-0.4598 |
1.1566 |
-0.8773 |
| H9 |
-0.2019 |
2.7995 |
0.0000 |
|
2.7376 |
-0.6193 |
0.0000 |
| H10 |
1.0632 |
1.9421 |
0.8820 |
|
2.0796 |
0.7599 |
0.8820 |
| H11 |
1.0632 |
1.9421 |
-0.8820 |
|
2.0796 |
0.7599 |
-0.8820 |
| H12 |
0.2019 |
-2.7995 |
0.0000 |
|
-2.7376 |
0.6193 |
0.0000 |
| H13 |
-1.0632 |
-1.9421 |
0.8820 |
|
-2.0796 |
-0.7599 |
0.8820 |
| H14 |
-1.0632 |
-1.9421 |
-0.8820 |
|
-2.0796 |
-0.7599 |
-0.8820 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5237 |
1.5241 |
2.5392 |
1.0938 |
1.0938 |
2.1452 |
2.1452 |
2.1759 |
2.1659 |
2.1659 |
3.4903 |
2.7981 |
2.7981 |
| C2 |
1.5237 |
| 2.5392 |
1.5241 |
2.1452 |
2.1452 |
1.0938 |
1.0938 |
3.4903 |
2.7981 |
2.7981 |
2.1759 |
2.1659 |
2.1659 |
| C3 |
1.5241 |
2.5392 |
| 3.9012 |
2.1534 |
2.1534 |
2.7586 |
2.7586 |
1.0906 |
1.0914 |
1.0914 |
4.7092 |
4.2165 |
4.2165 |
| C4 |
2.5392 |
1.5241 |
3.9012 |
| 2.7586 |
2.7586 |
2.1534 |
2.1534 |
4.7092 |
4.2165 |
4.2165 |
1.0906 |
1.0914 |
1.0914 |
| H5 |
1.0938 |
2.1452 |
2.1534 |
2.7586 |
| 1.7547 |
2.4892 |
3.0455 |
2.4994 |
2.5094 |
3.0646 |
3.7612 |
2.5701 |
3.1146 |
| H6 |
1.0938 |
2.1452 |
2.1534 |
2.7586 |
1.7547 |
| 3.0455 |
2.4892 |
2.4994 |
3.0646 |
2.5094 |
3.7612 |
3.1146 |
2.5701 |
| H7 |
2.1452 |
1.0938 |
2.7586 |
2.1534 |
2.4892 |
3.0455 |
| 1.7547 |
3.7612 |
2.5701 |
3.1146 |
2.4994 |
2.5094 |
3.0646 |
| H8 |
2.1452 |
1.0938 |
2.7586 |
2.1534 |
3.0455 |
2.4892 |
1.7547 |
| 3.7612 |
3.1146 |
2.5701 |
2.4994 |
3.0646 |
2.5094 |
| H9 |
2.1759 |
3.4903 |
1.0906 |
4.7092 |
2.4994 |
2.4994 |
3.7612 |
3.7612 |
| 1.7645 |
1.7645 |
5.6136 |
4.8993 |
4.8993 |
| H10 |
2.1659 |
2.7981 |
1.0914 |
4.2165 |
2.5094 |
3.0646 |
2.5701 |
3.1146 |
1.7645 |
| 1.7639 |
4.8993 |
4.4282 |
4.7666 |
| H11 |
2.1659 |
2.7981 |
1.0914 |
4.2165 |
3.0646 |
2.5094 |
3.1146 |
2.5701 |
1.7645 |
1.7639 |
| 4.8993 |
4.7666 |
4.4282 |
| H12 |
3.4903 |
2.1759 |
4.7092 |
1.0906 |
3.7612 |
3.7612 |
2.4994 |
2.4994 |
5.6136 |
4.8993 |
4.8993 |
| 1.7645 |
1.7645 |
| H13 |
2.7981 |
2.1659 |
4.2165 |
1.0914 |
2.5701 |
3.1146 |
2.5094 |
3.0646 |
4.8993 |
4.4282 |
4.7666 |
1.7645 |
| 1.7639 |
| H14 |
2.7981 |
2.1659 |
4.2165 |
1.0914 |
3.1146 |
2.5701 |
3.0646 |
2.5094 |
4.8993 |
4.7666 |
4.4282 |
1.7645 |
1.7639 |
|
Maximum atom distance is 5.6136Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.845 |
|
C2 |
C1 |
C3 |
112.845 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.979 |
|
C1 |
C2 |
H8 |
108.979 |
|
C1 |
C3 |
H9 |
111.573 |
|
C1 |
C3 |
H11 |
110.723 |
|
C1 |
C3 |
H12 |
30.900 |
|
C2 |
C1 |
H5 |
108.979 |
|
C2 |
C1 |
H6 |
108.979 |
|
C2 |
C4 |
H10 |
17.289 |
|
C2 |
C4 |
H13 |
110.723 |
|
C2 |
C4 |
H14 |
110.723 |
|
C3 |
C1 |
H5 |
109.591 |
|
C3 |
C1 |
H6 |
109.591 |
|
C4 |
C2 |
H7 |
109.591 |
|
C4 |
C2 |
H8 |
109.591 |
|
H5 |
C1 |
H6 |
106.663 |
|
H7 |
C2 |
H8 |
106.663 |
|
H9 |
C3 |
H11 |
107.927 |
|
H9 |
C3 |
H12 |
142.473 |
|
H10 |
C4 |
H13 |
93.980 |
|
H10 |
C4 |
H14 |
114.046 |
|
H11 |
C3 |
H12 |
93.543 |
|
H13 |
C4 |
H14 |
107.823 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.