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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/aug-cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4207 |
0.6308 |
0.0000 |
|
0.6870 |
-0.3208 |
0.0000 |
| C2 |
0.4207 |
-0.6308 |
0.0000 |
|
-0.6870 |
0.3208 |
0.0000 |
| C3 |
0.4207 |
1.8931 |
0.0000 |
|
1.8081 |
0.7012 |
0.0000 |
| C4 |
-0.4207 |
-1.8931 |
0.0000 |
|
-1.8081 |
-0.7012 |
0.0000 |
| H5 |
-1.0737 |
0.6228 |
0.8741 |
|
0.7776 |
-0.9676 |
0.8741 |
| H6 |
-1.0737 |
0.6228 |
-0.8741 |
|
0.7776 |
-0.9676 |
-0.8741 |
| H7 |
1.0737 |
-0.6228 |
0.8741 |
|
-0.7776 |
0.9676 |
0.8741 |
| H8 |
1.0737 |
-0.6228 |
-0.8741 |
|
-0.7776 |
0.9676 |
-0.8741 |
| H9 |
-0.1973 |
2.7880 |
0.0000 |
|
2.7858 |
0.2252 |
0.0000 |
| H10 |
1.0618 |
1.9279 |
0.8790 |
|
1.7458 |
1.3403 |
0.8790 |
| H11 |
1.0618 |
1.9279 |
-0.8790 |
|
1.7458 |
1.3403 |
-0.8790 |
| H12 |
0.1973 |
-2.7880 |
0.0000 |
|
-2.7858 |
-0.2252 |
0.0000 |
| H13 |
-1.0618 |
-1.9279 |
0.8790 |
|
-1.7458 |
-1.3403 |
0.8790 |
| H14 |
-1.0618 |
-1.9279 |
-0.8790 |
|
-1.7458 |
-1.3403 |
-0.8790 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5164 |
1.5170 |
2.5239 |
1.0912 |
1.0912 |
2.1375 |
2.1375 |
2.1687 |
2.1570 |
2.1570 |
3.4742 |
2.7804 |
2.7804 |
| C2 |
1.5164 |
| 2.5239 |
1.5170 |
2.1375 |
2.1375 |
1.0912 |
1.0912 |
3.4742 |
2.7804 |
2.7804 |
2.1687 |
2.1570 |
2.1570 |
| C3 |
1.5170 |
2.5239 |
| 3.8786 |
2.1473 |
2.1473 |
2.7424 |
2.7424 |
1.0875 |
1.0885 |
1.0885 |
4.6864 |
4.1917 |
4.1917 |
| C4 |
2.5239 |
1.5170 |
3.8786 |
| 2.7424 |
2.7424 |
2.1473 |
2.1473 |
4.6864 |
4.1917 |
4.1917 |
1.0875 |
1.0885 |
1.0885 |
| H5 |
1.0912 |
2.1375 |
2.1473 |
2.7424 |
| 1.7483 |
2.4826 |
3.0364 |
2.4940 |
2.5028 |
3.0557 |
3.7434 |
2.5508 |
3.0951 |
| H6 |
1.0912 |
2.1375 |
2.1473 |
2.7424 |
1.7483 |
| 3.0364 |
2.4826 |
2.4940 |
3.0557 |
2.5028 |
3.7434 |
3.0951 |
2.5508 |
| H7 |
2.1375 |
1.0912 |
2.7424 |
2.1473 |
2.4826 |
3.0364 |
| 1.7483 |
3.7434 |
2.5508 |
3.0951 |
2.4940 |
2.5028 |
3.0557 |
| H8 |
2.1375 |
1.0912 |
2.7424 |
2.1473 |
3.0364 |
2.4826 |
1.7483 |
| 3.7434 |
3.0951 |
2.5508 |
2.4940 |
3.0557 |
2.5028 |
| H9 |
2.1687 |
3.4742 |
1.0875 |
4.6864 |
2.4940 |
2.4940 |
3.7434 |
3.7434 |
| 1.7600 |
1.7600 |
5.5899 |
4.8744 |
4.8744 |
| H10 |
2.1570 |
2.7804 |
1.0885 |
4.1917 |
2.5028 |
3.0557 |
2.5508 |
3.0951 |
1.7600 |
| 1.7580 |
4.8744 |
4.4019 |
4.7400 |
| H11 |
2.1570 |
2.7804 |
1.0885 |
4.1917 |
3.0557 |
2.5028 |
3.0951 |
2.5508 |
1.7600 |
1.7580 |
| 4.8744 |
4.7400 |
4.4019 |
| H12 |
3.4742 |
2.1687 |
4.6864 |
1.0875 |
3.7434 |
3.7434 |
2.4940 |
2.4940 |
5.5899 |
4.8744 |
4.8744 |
| 1.7600 |
1.7600 |
| H13 |
2.7804 |
2.1570 |
4.1917 |
1.0885 |
2.5508 |
3.0951 |
2.5028 |
3.0557 |
4.8744 |
4.4019 |
4.7400 |
1.7600 |
| 1.7580 |
| H14 |
2.7804 |
2.1570 |
4.1917 |
1.0885 |
3.0951 |
2.5508 |
3.0557 |
2.5028 |
4.8744 |
4.7400 |
4.4019 |
1.7600 |
1.7580 |
|
Maximum atom distance is 5.5899Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.617 |
|
C2 |
C1 |
C3 |
112.617 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.027 |
|
C1 |
C2 |
H8 |
109.027 |
|
C1 |
C3 |
H9 |
111.689 |
|
C1 |
C3 |
H11 |
110.685 |
|
C1 |
C3 |
H12 |
30.951 |
|
C2 |
C1 |
H5 |
109.027 |
|
C2 |
C1 |
H6 |
109.027 |
|
C2 |
C4 |
H10 |
17.318 |
|
C2 |
C4 |
H13 |
110.685 |
|
C2 |
C4 |
H14 |
110.685 |
|
C3 |
C1 |
H5 |
109.755 |
|
C3 |
C1 |
H6 |
109.755 |
|
C4 |
C2 |
H7 |
109.755 |
|
C4 |
C2 |
H8 |
109.755 |
|
H5 |
C1 |
H6 |
106.469 |
|
H7 |
C2 |
H8 |
106.469 |
|
H9 |
C3 |
H11 |
107.963 |
|
H9 |
C3 |
H12 |
142.640 |
|
H10 |
C4 |
H13 |
93.904 |
|
H10 |
C4 |
H14 |
114.001 |
|
H11 |
C3 |
H12 |
93.439 |
|
H13 |
C4 |
H14 |
107.707 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.