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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
B2PLYP/6-311G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4215 |
0.6385 |
0.0000 |
|
0.6943 |
-0.3214 |
0.0000 |
| C2 |
0.4215 |
-0.6385 |
0.0000 |
|
-0.6943 |
0.3214 |
0.0000 |
| C3 |
0.4215 |
1.9139 |
0.0000 |
|
1.8295 |
0.7027 |
0.0000 |
| C4 |
-0.4215 |
-1.9139 |
0.0000 |
|
-1.8295 |
-0.7027 |
0.0000 |
| H5 |
-1.0803 |
0.6344 |
0.8757 |
|
0.7886 |
-0.9734 |
0.8757 |
| H6 |
-1.0803 |
0.6344 |
-0.8757 |
|
0.7886 |
-0.9734 |
-0.8757 |
| H7 |
1.0803 |
-0.6344 |
0.8757 |
|
-0.7886 |
0.9734 |
0.8757 |
| H8 |
1.0803 |
-0.6344 |
-0.8757 |
|
-0.7886 |
0.9734 |
-0.8757 |
| H9 |
-0.2048 |
2.8088 |
0.0000 |
|
2.8079 |
0.2171 |
0.0000 |
| H10 |
1.0658 |
1.9603 |
0.8818 |
|
1.7791 |
1.3467 |
0.8818 |
| H11 |
1.0658 |
1.9603 |
-0.8818 |
|
1.7791 |
1.3467 |
-0.8818 |
| H12 |
0.2048 |
-2.8088 |
0.0000 |
|
-2.8079 |
-0.2171 |
0.0000 |
| H13 |
-1.0658 |
-1.9603 |
0.8818 |
|
-1.7791 |
-1.3467 |
0.8818 |
| H14 |
-1.0658 |
-1.9603 |
-0.8818 |
|
-1.7791 |
-1.3467 |
-0.8818 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5301 |
1.5288 |
2.5524 |
1.0958 |
1.0958 |
2.1546 |
2.1546 |
2.1811 |
2.1765 |
2.1765 |
3.5037 |
2.8190 |
2.8190 |
| C2 |
1.5301 |
| 2.5524 |
1.5288 |
2.1546 |
2.1546 |
1.0958 |
1.0958 |
3.5037 |
2.8190 |
2.8190 |
2.1811 |
2.1765 |
2.1765 |
| C3 |
1.5288 |
2.5524 |
| 3.9195 |
2.1585 |
2.1585 |
2.7739 |
2.7739 |
1.0923 |
1.0931 |
1.0931 |
4.7277 |
4.2426 |
4.2426 |
| C4 |
2.5524 |
1.5288 |
3.9195 |
| 2.7739 |
2.7739 |
2.1585 |
2.1585 |
4.7277 |
4.2426 |
4.2426 |
1.0923 |
1.0931 |
1.0931 |
| H5 |
1.0958 |
2.1546 |
2.1585 |
2.7739 |
| 1.7513 |
2.5055 |
3.0569 |
2.5023 |
2.5227 |
3.0745 |
3.7780 |
2.5948 |
3.1339 |
| H6 |
1.0958 |
2.1546 |
2.1585 |
2.7739 |
1.7513 |
| 3.0569 |
2.5055 |
2.5023 |
3.0745 |
2.5227 |
3.7780 |
3.1339 |
2.5948 |
| H7 |
2.1546 |
1.0958 |
2.7739 |
2.1585 |
2.5055 |
3.0569 |
| 1.7513 |
3.7780 |
2.5948 |
3.1339 |
2.5023 |
2.5227 |
3.0745 |
| H8 |
2.1546 |
1.0958 |
2.7739 |
2.1585 |
3.0569 |
2.5055 |
1.7513 |
| 3.7780 |
3.1339 |
2.5948 |
2.5023 |
3.0745 |
2.5227 |
| H9 |
2.1811 |
3.5037 |
1.0923 |
4.7277 |
2.5023 |
2.5023 |
3.7780 |
3.7780 |
| 1.7641 |
1.7641 |
5.6325 |
4.9258 |
4.9258 |
| H10 |
2.1765 |
2.8190 |
1.0931 |
4.2426 |
2.5227 |
3.0745 |
2.5948 |
3.1339 |
1.7641 |
| 1.7636 |
4.9258 |
4.4627 |
4.7985 |
| H11 |
2.1765 |
2.8190 |
1.0931 |
4.2426 |
3.0745 |
2.5227 |
3.1339 |
2.5948 |
1.7641 |
1.7636 |
| 4.9258 |
4.7985 |
4.4627 |
| H12 |
3.5037 |
2.1811 |
4.7277 |
1.0923 |
3.7780 |
3.7780 |
2.5023 |
2.5023 |
5.6325 |
4.9258 |
4.9258 |
| 1.7641 |
1.7641 |
| H13 |
2.8190 |
2.1765 |
4.2426 |
1.0931 |
2.5948 |
3.1339 |
2.5227 |
3.0745 |
4.9258 |
4.4627 |
4.7985 |
1.7641 |
| 1.7636 |
| H14 |
2.8190 |
2.1765 |
4.2426 |
1.0931 |
3.1339 |
2.5948 |
3.0745 |
2.5227 |
4.9258 |
4.7985 |
4.4627 |
1.7641 |
1.7636 |
|
Maximum atom distance is 5.6325Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
113.108 |
|
C2 |
C1 |
C3 |
113.108 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.154 |
|
C1 |
C2 |
H8 |
109.154 |
|
C1 |
C3 |
H9 |
111.553 |
|
C1 |
C3 |
H11 |
111.129 |
|
C1 |
C3 |
H12 |
30.835 |
|
C2 |
C1 |
H5 |
109.154 |
|
C2 |
C1 |
H6 |
109.154 |
|
C2 |
C4 |
H10 |
17.230 |
|
C2 |
C4 |
H13 |
111.129 |
|
C2 |
C4 |
H14 |
111.129 |
|
C3 |
C1 |
H5 |
109.548 |
|
C3 |
C1 |
H6 |
109.548 |
|
C4 |
C2 |
H7 |
109.548 |
|
C4 |
C2 |
H8 |
109.548 |
|
H5 |
C1 |
H6 |
106.087 |
|
H7 |
C2 |
H8 |
106.087 |
|
H9 |
C3 |
H11 |
107.648 |
|
H9 |
C3 |
H12 |
142.387 |
|
H10 |
C4 |
H13 |
94.461 |
|
H10 |
C4 |
H14 |
114.400 |
|
H11 |
C3 |
H12 |
93.983 |
|
H13 |
C4 |
H14 |
107.545 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.