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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
QCISD/3-21G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4339 |
0.6448 |
0.0000 |
|
0.5714 |
-0.5268 |
0.0000 |
| C2 |
0.4339 |
-0.6448 |
0.0000 |
|
-0.5714 |
0.5268 |
0.0000 |
| C3 |
0.4339 |
1.9356 |
0.0000 |
|
1.9791 |
0.1349 |
0.0000 |
| C4 |
-0.4339 |
-1.9356 |
0.0000 |
|
-1.9791 |
-0.1349 |
0.0000 |
| H5 |
-1.0871 |
0.6370 |
0.8875 |
|
0.4645 |
-1.1713 |
0.8875 |
| H6 |
-1.0871 |
0.6370 |
-0.8875 |
|
0.4645 |
-1.1713 |
-0.8875 |
| H7 |
1.0871 |
-0.6370 |
0.8875 |
|
-0.4645 |
1.1713 |
0.8875 |
| H8 |
1.0871 |
-0.6370 |
-0.8875 |
|
-0.4645 |
1.1713 |
-0.8875 |
| H9 |
-0.1965 |
2.8368 |
0.0000 |
|
2.7740 |
-0.6251 |
0.0000 |
| H10 |
1.0781 |
1.9618 |
0.8917 |
|
2.1028 |
0.7676 |
0.8917 |
| H11 |
1.0781 |
1.9618 |
-0.8917 |
|
2.1028 |
0.7676 |
-0.8917 |
| H12 |
0.1965 |
-2.8368 |
0.0000 |
|
-2.7740 |
0.6251 |
0.0000 |
| H13 |
-1.0781 |
-1.9618 |
0.8917 |
|
-2.1028 |
-0.7676 |
0.8917 |
| H14 |
-1.0781 |
-1.9618 |
-0.8917 |
|
-2.1028 |
-0.7676 |
-0.8917 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5544 |
1.5554 |
2.5804 |
1.1020 |
1.1020 |
2.1782 |
2.1782 |
2.2048 |
2.1945 |
2.1945 |
3.5382 |
2.8292 |
2.8292 |
| C2 |
1.5544 |
| 2.5804 |
1.5554 |
2.1782 |
2.1782 |
1.1020 |
1.1020 |
3.5382 |
2.8292 |
2.8292 |
2.2048 |
2.1945 |
2.1945 |
| C3 |
1.5554 |
2.5804 |
| 3.9673 |
2.1880 |
2.1880 |
2.7987 |
2.7987 |
1.0998 |
1.1003 |
1.1003 |
4.7783 |
4.2745 |
4.2745 |
| C4 |
2.5804 |
1.5554 |
3.9673 |
| 2.7987 |
2.7987 |
2.1880 |
2.1880 |
4.7783 |
4.2745 |
4.2745 |
1.0998 |
1.1003 |
1.1003 |
| H5 |
1.1020 |
2.1782 |
2.1880 |
2.7987 |
| 1.7751 |
2.5200 |
3.0824 |
2.5337 |
2.5384 |
3.0998 |
3.8082 |
2.5989 |
3.1495 |
| H6 |
1.1020 |
2.1782 |
2.1880 |
2.7987 |
1.7751 |
| 3.0824 |
2.5200 |
2.5337 |
3.0998 |
2.5384 |
3.8082 |
3.1495 |
2.5989 |
| H7 |
2.1782 |
1.1020 |
2.7987 |
2.1880 |
2.5200 |
3.0824 |
| 1.7751 |
3.8082 |
2.5989 |
3.1495 |
2.5337 |
2.5384 |
3.0998 |
| H8 |
2.1782 |
1.1020 |
2.7987 |
2.1880 |
3.0824 |
2.5200 |
1.7751 |
| 3.8082 |
3.1495 |
2.5989 |
2.5337 |
3.0998 |
2.5384 |
| H9 |
2.2048 |
3.5382 |
1.0998 |
4.7783 |
2.5337 |
2.5337 |
3.8082 |
3.8082 |
| 1.7847 |
1.7847 |
5.6871 |
4.9597 |
4.9597 |
| H10 |
2.1945 |
2.8292 |
1.1003 |
4.2745 |
2.5384 |
3.0998 |
2.5989 |
3.1495 |
1.7847 |
| 1.7833 |
4.9597 |
4.4771 |
4.8192 |
| H11 |
2.1945 |
2.8292 |
1.1003 |
4.2745 |
3.0998 |
2.5384 |
3.1495 |
2.5989 |
1.7847 |
1.7833 |
| 4.9597 |
4.8192 |
4.4771 |
| H12 |
3.5382 |
2.2048 |
4.7783 |
1.0998 |
3.8082 |
3.8082 |
2.5337 |
2.5337 |
5.6871 |
4.9597 |
4.9597 |
| 1.7847 |
1.7847 |
| H13 |
2.8292 |
2.1945 |
4.2745 |
1.1003 |
2.5989 |
3.1495 |
2.5384 |
3.0998 |
4.9597 |
4.4771 |
4.8192 |
1.7847 |
| 1.7833 |
| H14 |
2.8292 |
2.1945 |
4.2745 |
1.1003 |
3.1495 |
2.5989 |
3.0998 |
2.5384 |
4.9597 |
4.8192 |
4.4771 |
1.7847 |
1.7833 |
|
Maximum atom distance is 5.6871Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.146 |
|
C2 |
C1 |
C3 |
112.146 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.970 |
|
C1 |
C2 |
H8 |
108.970 |
|
C1 |
C3 |
H9 |
111.110 |
|
C1 |
C3 |
H11 |
110.270 |
|
C1 |
C3 |
H12 |
31.067 |
|
C2 |
C1 |
H5 |
108.970 |
|
C2 |
C1 |
H6 |
108.970 |
|
C2 |
C4 |
H10 |
17.439 |
|
C2 |
C4 |
H13 |
110.270 |
|
C2 |
C4 |
H14 |
110.270 |
|
C3 |
C1 |
H5 |
109.668 |
|
C3 |
C1 |
H6 |
109.668 |
|
C4 |
C2 |
H7 |
109.668 |
|
C4 |
C2 |
H8 |
109.668 |
|
H5 |
C1 |
H6 |
107.295 |
|
H7 |
C2 |
H8 |
107.295 |
|
H9 |
C3 |
H11 |
108.425 |
|
H9 |
C3 |
H12 |
142.177 |
|
H10 |
C4 |
H13 |
93.428 |
|
H10 |
C4 |
H14 |
113.445 |
|
H11 |
C3 |
H12 |
93.032 |
|
H13 |
C4 |
H14 |
108.261 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.