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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/Def2TZVPP
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4224 |
0.6326 |
0.0000 |
|
0.5621 |
0.5125 |
0.0000 |
| C2 |
-0.4224 |
-0.6326 |
0.0000 |
|
-0.5621 |
-0.5125 |
0.0000 |
| C3 |
-0.4224 |
1.8987 |
0.0000 |
|
1.9406 |
-0.1330 |
0.0000 |
| C4 |
0.4224 |
-1.8987 |
0.0000 |
|
-1.9406 |
0.1330 |
0.0000 |
| H5 |
1.0767 |
0.6254 |
0.8748 |
|
0.4569 |
1.1583 |
0.8748 |
| H6 |
1.0767 |
0.6254 |
-0.8748 |
|
0.4569 |
1.1583 |
-0.8748 |
| H7 |
-1.0767 |
-0.6254 |
0.8748 |
|
-0.4569 |
-1.1583 |
0.8748 |
| H8 |
-1.0767 |
-0.6254 |
-0.8748 |
|
-0.4569 |
-1.1583 |
-0.8748 |
| H9 |
0.1972 |
2.7938 |
0.0000 |
|
2.7327 |
0.6139 |
0.0000 |
| H10 |
-0.1972 |
-2.7938 |
0.0000 |
|
-2.7327 |
-0.6139 |
0.0000 |
| H11 |
-1.0642 |
1.9354 |
-0.8799 |
|
2.0731 |
-0.7619 |
-0.8799 |
| H12 |
-1.0642 |
1.9354 |
0.8799 |
|
2.0731 |
-0.7619 |
0.8799 |
| H13 |
1.0642 |
-1.9354 |
-0.8799 |
|
-2.0731 |
0.7619 |
-0.8799 |
| H14 |
1.0642 |
-1.9354 |
0.8799 |
|
-2.0731 |
0.7619 |
0.8799 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5214 |
1.5221 |
2.5314 |
1.0924 |
1.0924 |
2.1436 |
2.1436 |
2.1729 |
3.4820 |
2.1637 |
2.1637 |
2.7894 |
2.7894 |
| C2 |
1.5214 |
| 2.5314 |
1.5221 |
2.1436 |
2.1436 |
1.0924 |
1.0924 |
3.4820 |
2.1729 |
2.7894 |
2.7894 |
2.1637 |
2.1637 |
| C3 |
1.5221 |
2.5314 |
| 3.8903 |
2.1527 |
2.1527 |
2.7504 |
2.7504 |
1.0886 |
4.6980 |
1.0897 |
1.0897 |
4.2053 |
4.2053 |
| C4 |
2.5314 |
1.5221 |
3.8903 |
| 2.7504 |
2.7504 |
2.1527 |
2.1527 |
4.6980 |
1.0886 |
4.2053 |
4.2053 |
1.0897 |
1.0897 |
| H5 |
1.0924 |
2.1436 |
2.1527 |
2.7504 |
| 1.7495 |
2.4903 |
3.0434 |
2.4982 |
3.7522 |
3.0624 |
2.5099 |
3.1043 |
2.5608 |
| H6 |
1.0924 |
2.1436 |
2.1527 |
2.7504 |
1.7495 |
| 3.0434 |
2.4903 |
2.4982 |
3.7522 |
2.5099 |
3.0624 |
2.5608 |
3.1043 |
| H7 |
2.1436 |
1.0924 |
2.7504 |
2.1527 |
2.4903 |
3.0434 |
| 1.7495 |
3.7522 |
2.4982 |
3.1043 |
2.5608 |
3.0624 |
2.5099 |
| H8 |
2.1436 |
1.0924 |
2.7504 |
2.1527 |
3.0434 |
2.4903 |
1.7495 |
| 3.7522 |
2.4982 |
2.5608 |
3.1043 |
2.5099 |
3.0624 |
| H9 |
2.1729 |
3.4820 |
1.0886 |
4.6980 |
2.4982 |
2.4982 |
3.7522 |
3.7522 |
| 5.6015 |
1.7613 |
1.7613 |
4.8879 |
4.8879 |
| H10 |
3.4820 |
2.1729 |
4.6980 |
1.0886 |
3.7522 |
3.7522 |
2.4982 |
2.4982 |
5.6015 |
| 4.8879 |
4.8879 |
1.7613 |
1.7613 |
| H11 |
2.1637 |
2.7894 |
1.0897 |
4.2053 |
3.0624 |
2.5099 |
3.1043 |
2.5608 |
1.7613 |
4.8879 |
| 1.7598 |
4.4173 |
4.7550 |
| H12 |
2.1637 |
2.7894 |
1.0897 |
4.2053 |
2.5099 |
3.0624 |
2.5608 |
3.1043 |
1.7613 |
4.8879 |
1.7598 |
| 4.7550 |
4.4173 |
| H13 |
2.7894 |
2.1637 |
4.2053 |
1.0897 |
3.1043 |
2.5608 |
3.0624 |
2.5099 |
4.8879 |
1.7613 |
4.4173 |
4.7550 |
| 1.7598 |
| H14 |
2.7894 |
2.1637 |
4.2053 |
1.0897 |
2.5608 |
3.1043 |
2.5099 |
3.0624 |
4.8879 |
1.7613 |
4.7550 |
4.4173 |
1.7598 |
|
Maximum atom distance is 5.6015Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.551 |
|
C2 |
C1 |
C3 |
112.551 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.092 |
|
C1 |
C2 |
H8 |
109.092 |
|
C1 |
C3 |
H9 |
111.589 |
|
C1 |
C3 |
H11 |
110.785 |
|
C1 |
C3 |
H12 |
110.785 |
|
C2 |
C1 |
H5 |
109.092 |
|
C2 |
C1 |
H6 |
109.092 |
|
C2 |
C4 |
H10 |
111.589 |
|
C2 |
C4 |
H13 |
110.785 |
|
C2 |
C4 |
H14 |
110.785 |
|
C3 |
C1 |
H5 |
109.753 |
|
C3 |
C1 |
H6 |
109.753 |
|
C4 |
C2 |
H7 |
109.753 |
|
C4 |
C2 |
H8 |
109.753 |
|
H5 |
C1 |
H6 |
106.410 |
|
H7 |
C2 |
H8 |
106.410 |
|
H9 |
C3 |
H11 |
107.912 |
|
H9 |
C3 |
H12 |
107.912 |
|
H10 |
C4 |
H13 |
107.912 |
|
H10 |
C4 |
H14 |
107.912 |
|
H11 |
C3 |
H12 |
107.705 |
|
H13 |
C4 |
H14 |
107.705 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.