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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
B3LYP/cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4202 |
0.6390 |
0.0000 |
|
0.5696 |
-0.5104 |
0.0000 |
| C2 |
0.4202 |
-0.6390 |
0.0000 |
|
-0.5696 |
0.5104 |
0.0000 |
| C3 |
0.4202 |
1.9152 |
0.0000 |
|
1.9563 |
0.1314 |
0.0000 |
| C4 |
-0.4202 |
-1.9152 |
0.0000 |
|
-1.9563 |
-0.1314 |
0.0000 |
| H5 |
-1.0785 |
0.6351 |
0.8742 |
|
0.4681 |
-1.1607 |
0.8742 |
| H6 |
-1.0785 |
0.6351 |
-0.8742 |
|
0.4681 |
-1.1607 |
-0.8742 |
| H7 |
1.0785 |
-0.6351 |
0.8742 |
|
-0.4681 |
1.1607 |
0.8742 |
| H8 |
1.0785 |
-0.6351 |
-0.8742 |
|
-0.4681 |
1.1607 |
-0.8742 |
| H9 |
-0.2077 |
2.8074 |
0.0000 |
|
2.7455 |
-0.6219 |
0.0000 |
| H10 |
1.0640 |
1.9626 |
0.8808 |
|
2.0987 |
0.7610 |
0.8808 |
| H11 |
1.0640 |
1.9626 |
-0.8808 |
|
2.0987 |
0.7610 |
-0.8808 |
| H12 |
0.2077 |
-2.8074 |
0.0000 |
|
-2.7455 |
0.6219 |
0.0000 |
| H13 |
-1.0640 |
-1.9626 |
0.8808 |
|
-2.0987 |
-0.7610 |
0.8808 |
| H14 |
-1.0640 |
-1.9626 |
-0.8808 |
|
-2.0987 |
-0.7610 |
-0.8808 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5295 |
1.5281 |
2.5542 |
1.0943 |
1.0943 |
2.1526 |
2.1526 |
2.1788 |
2.1750 |
2.1750 |
3.5031 |
2.8211 |
2.8211 |
| C2 |
1.5295 |
| 2.5542 |
1.5281 |
2.1526 |
2.1526 |
1.0943 |
1.0943 |
3.5031 |
2.8211 |
2.8211 |
2.1788 |
2.1750 |
2.1750 |
| C3 |
1.5281 |
2.5542 |
| 3.9215 |
2.1561 |
2.1561 |
2.7752 |
2.7752 |
1.0910 |
1.0920 |
1.0920 |
4.7274 |
4.2445 |
4.2445 |
| C4 |
2.5542 |
1.5281 |
3.9215 |
| 2.7752 |
2.7752 |
2.1561 |
2.1561 |
4.7274 |
4.2445 |
4.2445 |
1.0910 |
1.0920 |
1.0920 |
| H5 |
1.0943 |
2.1526 |
2.1561 |
2.7752 |
| 1.7484 |
2.5031 |
3.0533 |
2.4983 |
2.5204 |
3.0712 |
3.7775 |
2.5978 |
3.1350 |
| H6 |
1.0943 |
2.1526 |
2.1561 |
2.7752 |
1.7484 |
| 3.0533 |
2.5031 |
2.4983 |
3.0712 |
2.5204 |
3.7775 |
3.1350 |
2.5978 |
| H7 |
2.1526 |
1.0943 |
2.7752 |
2.1561 |
2.5031 |
3.0533 |
| 1.7484 |
3.7775 |
2.5978 |
3.1350 |
2.4983 |
2.5204 |
3.0712 |
| H8 |
2.1526 |
1.0943 |
2.7752 |
2.1561 |
3.0533 |
2.5031 |
1.7484 |
| 3.7775 |
3.1350 |
2.5978 |
2.4983 |
3.0712 |
2.5204 |
| H9 |
2.1788 |
3.5031 |
1.0910 |
4.7274 |
2.4983 |
2.4983 |
3.7775 |
3.7775 |
| 1.7626 |
1.7626 |
5.6302 |
4.9257 |
4.9257 |
| H10 |
2.1750 |
2.8211 |
1.0920 |
4.2445 |
2.5204 |
3.0712 |
2.5978 |
3.1350 |
1.7626 |
| 1.7617 |
4.9257 |
4.4649 |
4.7999 |
| H11 |
2.1750 |
2.8211 |
1.0920 |
4.2445 |
3.0712 |
2.5204 |
3.1350 |
2.5978 |
1.7626 |
1.7617 |
| 4.9257 |
4.7999 |
4.4649 |
| H12 |
3.5031 |
2.1788 |
4.7274 |
1.0910 |
3.7775 |
3.7775 |
2.4983 |
2.4983 |
5.6302 |
4.9257 |
4.9257 |
| 1.7626 |
1.7626 |
| H13 |
2.8211 |
2.1750 |
4.2445 |
1.0920 |
2.5978 |
3.1350 |
2.5204 |
3.0712 |
4.9257 |
4.4649 |
4.7999 |
1.7626 |
| 1.7617 |
| H14 |
2.8211 |
2.1750 |
4.2445 |
1.0920 |
3.1350 |
2.5978 |
3.0712 |
2.5204 |
4.9257 |
4.7999 |
4.4649 |
1.7626 |
1.7617 |
|
Maximum atom distance is 5.6302Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
113.305 |
|
C2 |
C1 |
C3 |
113.305 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.119 |
|
C1 |
C2 |
H8 |
109.119 |
|
C1 |
C3 |
H9 |
111.501 |
|
C1 |
C3 |
H11 |
111.129 |
|
C1 |
C3 |
H12 |
30.788 |
|
C2 |
C1 |
H5 |
109.119 |
|
C2 |
C1 |
H6 |
109.119 |
|
C2 |
C4 |
H10 |
17.190 |
|
C2 |
C4 |
H13 |
111.129 |
|
C2 |
C4 |
H14 |
111.129 |
|
C3 |
C1 |
H5 |
109.499 |
|
C3 |
C1 |
H6 |
109.499 |
|
C4 |
C2 |
H7 |
109.499 |
|
C4 |
C2 |
H8 |
109.499 |
|
H5 |
C1 |
H6 |
106.041 |
|
H7 |
C2 |
H8 |
106.041 |
|
H9 |
C3 |
H11 |
107.683 |
|
H9 |
C3 |
H12 |
142.289 |
|
H10 |
C4 |
H13 |
94.496 |
|
H10 |
C4 |
H14 |
114.404 |
|
H11 |
C3 |
H12 |
94.006 |
|
H13 |
C4 |
H14 |
107.530 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.