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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/6-31G(2df,p)
Point group is C2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.4228 |
0.6320 |
0.0000 |
|
0.6886 |
-0.3226 |
0.0000 |
C2 |
0.4228 |
-0.6320 |
0.0000 |
|
-0.6886 |
0.3226 |
0.0000 |
C3 |
0.4228 |
1.8962 |
0.0000 |
|
1.8107 |
0.7041 |
0.0000 |
C4 |
-0.4228 |
-1.8962 |
0.0000 |
|
-1.8107 |
-0.7041 |
0.0000 |
H5 |
-1.0778 |
0.6253 |
0.8742 |
|
0.7808 |
-0.9711 |
0.8742 |
H6 |
-1.0778 |
0.6253 |
-0.8742 |
|
0.7808 |
-0.9711 |
-0.8742 |
H7 |
1.0778 |
-0.6253 |
0.8742 |
|
-0.7808 |
0.9711 |
0.8742 |
H8 |
1.0778 |
-0.6253 |
-0.8742 |
|
-0.7808 |
0.9711 |
-0.8742 |
H9 |
-0.1945 |
2.7936 |
0.0000 |
|
2.7909 |
0.2293 |
0.0000 |
H10 |
1.0649 |
1.9334 |
0.8797 |
|
1.7506 |
1.3444 |
0.8797 |
H11 |
1.0649 |
1.9334 |
-0.8797 |
|
1.7506 |
1.3444 |
-0.8797 |
H12 |
0.1945 |
-2.7936 |
0.0000 |
|
-2.7909 |
-0.2293 |
0.0000 |
H13 |
-1.0649 |
-1.9334 |
0.8797 |
|
-1.7506 |
-1.3444 |
0.8797 |
H14 |
-1.0649 |
-1.9334 |
-0.8797 |
|
-1.7506 |
-1.3444 |
-0.8797 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
C1 |
|
1.5208 |
1.5209 |
2.5282 |
1.0924 |
1.0924 |
2.1440 |
2.1440 |
2.1736 |
2.1635 |
2.1635 |
3.4807 |
2.7871 |
2.7871 |
C2 |
1.5208 |
| 2.5282 |
1.5209 |
2.1440 |
2.1440 |
1.0924 |
1.0924 |
3.4807 |
2.7871 |
2.7871 |
2.1736 |
2.1635 |
2.1635 |
C3 |
1.5209 |
2.5282 |
| 3.8855 |
2.1520 |
2.1520 |
2.7480 |
2.7480 |
1.0892 |
1.0898 |
1.0898 |
4.6953 |
4.2016 |
4.2016 |
C4 |
2.5282 |
1.5209 |
3.8855 |
| 2.7480 |
2.7480 |
2.1520 |
2.1520 |
4.6953 |
4.2016 |
4.2016 |
1.0892 |
1.0898 |
1.0898 |
H5 |
1.0924 |
2.1440 |
2.1520 |
2.7480 |
| 1.7484 |
2.4921 |
3.0443 |
2.4991 |
2.5104 |
3.0624 |
3.7512 |
2.5588 |
3.1022 |
H6 |
1.0924 |
2.1440 |
2.1520 |
2.7480 |
1.7484 |
| 3.0443 |
2.4921 |
2.4991 |
3.0624 |
2.5104 |
3.7512 |
3.1022 |
2.5588 |
H7 |
2.1440 |
1.0924 |
2.7480 |
2.1520 |
2.4921 |
3.0443 |
| 1.7484 |
3.7512 |
2.5588 |
3.1022 |
2.4991 |
2.5104 |
3.0624 |
H8 |
2.1440 |
1.0924 |
2.7480 |
2.1520 |
3.0443 |
2.4921 |
1.7484 |
| 3.7512 |
3.1022 |
2.5588 |
2.4991 |
3.0624 |
2.5104 |
H9 |
2.1736 |
3.4807 |
1.0892 |
4.6953 |
2.4991 |
2.4991 |
3.7512 |
3.7512 |
| 1.7606 |
1.7606 |
5.6006 |
4.8863 |
4.8863 |
H10 |
2.1635 |
2.7871 |
1.0898 |
4.2016 |
2.5104 |
3.0624 |
2.5588 |
3.1022 |
1.7606 |
| 1.7594 |
4.8863 |
4.4146 |
4.7523 |
H11 |
2.1635 |
2.7871 |
1.0898 |
4.2016 |
3.0624 |
2.5104 |
3.1022 |
2.5588 |
1.7606 |
1.7594 |
| 4.8863 |
4.7523 |
4.4146 |
H12 |
3.4807 |
2.1736 |
4.6953 |
1.0892 |
3.7512 |
3.7512 |
2.4991 |
2.4991 |
5.6006 |
4.8863 |
4.8863 |
| 1.7606 |
1.7606 |
H13 |
2.7871 |
2.1635 |
4.2016 |
1.0898 |
2.5588 |
3.1022 |
2.5104 |
3.0624 |
4.8863 |
4.4146 |
4.7523 |
1.7606 |
| 1.7594 |
H14 |
2.7871 |
2.1635 |
4.2016 |
1.0898 |
3.1022 |
2.5588 |
3.0624 |
2.5104 |
4.8863 |
4.7523 |
4.4146 |
1.7606 |
1.7594 |
|
Maximum atom distance is 5.6006Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
112.441 |
|
C2 |
C1 |
C3 |
112.441 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
109.165 |
|
C1 |
C2 |
H8 |
109.165 |
C1 |
C3 |
H9 |
111.698 |
|
C1 |
C3 |
H11 |
110.853 |
C1 |
C3 |
H12 |
30.991 |
|
C2 |
C1 |
H5 |
109.165 |
C2 |
C1 |
H6 |
109.165 |
|
C2 |
C4 |
H10 |
17.355 |
C2 |
C4 |
H13 |
110.853 |
|
C2 |
C4 |
H14 |
110.853 |
C3 |
C1 |
H5 |
109.784 |
|
C3 |
C1 |
H6 |
109.784 |
C4 |
C2 |
H7 |
109.784 |
|
C4 |
C2 |
H8 |
109.784 |
H5 |
C1 |
H6 |
106.313 |
|
H7 |
C2 |
H8 |
106.313 |
H9 |
C3 |
H11 |
107.806 |
|
H9 |
C3 |
H12 |
142.689 |
H10 |
C4 |
H13 |
94.056 |
|
H10 |
C4 |
H14 |
114.128 |
H11 |
C3 |
H12 |
93.598 |
|
H13 |
C4 |
H14 |
107.657 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.