|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3CH2CH2CH3 (Butane)
1Ag Anti
1910171554
InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3 INChIKey=IJDNQMDRQITEOD-UHFFFAOYSA-N
PBEPBE/6-31G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4217 |
0.6414 |
0.0000 |
|
0.5716 |
-0.5124 |
0.0000 |
| C2 |
0.4217 |
-0.6414 |
0.0000 |
|
-0.5716 |
0.5124 |
0.0000 |
| C3 |
0.4217 |
1.9211 |
0.0000 |
|
1.9624 |
0.1315 |
0.0000 |
| C4 |
-0.4217 |
-1.9211 |
0.0000 |
|
-1.9624 |
-0.1315 |
0.0000 |
| H5 |
-1.0891 |
0.6358 |
0.8827 |
|
0.4669 |
-1.1716 |
0.8827 |
| H6 |
-1.0891 |
0.6358 |
-0.8827 |
|
0.4669 |
-1.1716 |
-0.8827 |
| H7 |
1.0891 |
-0.6358 |
0.8827 |
|
-0.4669 |
1.1716 |
0.8827 |
| H8 |
1.0891 |
-0.6358 |
-0.8827 |
|
-0.4669 |
1.1716 |
-0.8827 |
| H9 |
-0.2088 |
2.8252 |
0.0000 |
|
2.7628 |
-0.6264 |
0.0000 |
| H10 |
1.0736 |
1.9685 |
0.8891 |
|
2.1063 |
0.7691 |
0.8891 |
| H11 |
1.0736 |
1.9685 |
-0.8891 |
|
2.1063 |
0.7691 |
-0.8891 |
| H12 |
0.2088 |
-2.8252 |
0.0000 |
|
-2.7628 |
0.6264 |
0.0000 |
| H13 |
-1.0736 |
-1.9685 |
0.8891 |
|
-2.1063 |
-0.7691 |
0.8891 |
| H14 |
-1.0736 |
-1.9685 |
-0.8891 |
|
-2.1063 |
-0.7691 |
-0.8891 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5353 |
1.5326 |
2.5625 |
1.1067 |
1.1067 |
2.1664 |
2.1664 |
2.1941 |
2.1881 |
2.1881 |
3.5235 |
2.8333 |
2.8333 |
| C2 |
1.5353 |
| 2.5625 |
1.5326 |
2.1664 |
2.1664 |
1.1067 |
1.1067 |
3.5235 |
2.8333 |
2.8333 |
2.1941 |
2.1881 |
2.1881 |
| C3 |
1.5326 |
2.5625 |
| 3.9337 |
2.1711 |
2.1711 |
2.7861 |
2.7861 |
1.1022 |
1.1036 |
1.1036 |
4.7511 |
4.2610 |
4.2610 |
| C4 |
2.5625 |
1.5326 |
3.9337 |
| 2.7861 |
2.7861 |
2.1711 |
2.1711 |
4.7511 |
4.2610 |
4.2610 |
1.1022 |
1.1036 |
1.1036 |
| H5 |
1.1067 |
2.1664 |
2.1711 |
2.7861 |
| 1.7654 |
2.5223 |
3.0788 |
2.5195 |
2.5404 |
3.0973 |
3.8003 |
2.6044 |
3.1500 |
| H6 |
1.1067 |
2.1664 |
2.1711 |
2.7861 |
1.7654 |
| 3.0788 |
2.5223 |
2.5195 |
3.0973 |
2.5404 |
3.8003 |
3.1500 |
2.6044 |
| H7 |
2.1664 |
1.1067 |
2.7861 |
2.1711 |
2.5223 |
3.0788 |
| 1.7654 |
3.8003 |
2.6044 |
3.1500 |
2.5195 |
2.5404 |
3.0973 |
| H8 |
2.1664 |
1.1067 |
2.7861 |
2.1711 |
3.0788 |
2.5223 |
1.7654 |
| 3.8003 |
3.1500 |
2.6044 |
2.5195 |
3.0973 |
2.5404 |
| H9 |
2.1941 |
3.5235 |
1.1022 |
4.7511 |
2.5195 |
2.5195 |
3.8003 |
3.8003 |
| 1.7802 |
1.7802 |
5.6658 |
4.9516 |
4.9516 |
| H10 |
2.1881 |
2.8333 |
1.1036 |
4.2610 |
2.5404 |
3.0973 |
2.6044 |
3.1500 |
1.7802 |
| 1.7782 |
4.9516 |
4.4846 |
4.8243 |
| H11 |
2.1881 |
2.8333 |
1.1036 |
4.2610 |
3.0973 |
2.5404 |
3.1500 |
2.6044 |
1.7802 |
1.7782 |
| 4.9516 |
4.8243 |
4.4846 |
| H12 |
3.5235 |
2.1941 |
4.7511 |
1.1022 |
3.8003 |
3.8003 |
2.5195 |
2.5195 |
5.6658 |
4.9516 |
4.9516 |
| 1.7802 |
1.7802 |
| H13 |
2.8333 |
2.1881 |
4.2610 |
1.1036 |
2.6044 |
3.1500 |
2.5404 |
3.0973 |
4.9516 |
4.4846 |
4.8243 |
1.7802 |
| 1.7782 |
| H14 |
2.8333 |
2.1881 |
4.2610 |
1.1036 |
3.1500 |
2.6044 |
3.0973 |
2.5404 |
4.9516 |
4.8243 |
4.4846 |
1.7802 |
1.7782 |
|
Maximum atom distance is 5.6658Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
113.290 |
|
C2 |
C1 |
C3 |
113.290 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.092 |
|
C1 |
C2 |
H8 |
109.092 |
|
C1 |
C3 |
H9 |
111.723 |
|
C1 |
C3 |
H11 |
111.162 |
|
C1 |
C3 |
H12 |
30.819 |
|
C2 |
C1 |
H5 |
109.092 |
|
C2 |
C1 |
H6 |
109.092 |
|
C2 |
C4 |
H10 |
17.192 |
|
C2 |
C4 |
H13 |
111.162 |
|
C2 |
C4 |
H14 |
111.162 |
|
C3 |
C1 |
H5 |
109.641 |
|
C3 |
C1 |
H6 |
109.641 |
|
C4 |
C2 |
H7 |
109.641 |
|
C4 |
C2 |
H8 |
109.641 |
|
H5 |
C1 |
H6 |
105.810 |
|
H7 |
C2 |
H8 |
105.810 |
|
H9 |
C3 |
H11 |
107.617 |
|
H9 |
C3 |
H12 |
142.542 |
|
H10 |
C4 |
H13 |
94.499 |
|
H10 |
C4 |
H14 |
114.500 |
|
H11 |
C3 |
H12 |
93.981 |
|
H13 |
C4 |
H14 |
107.354 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.