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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/6-31G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4246 |
0.6427 |
0.0000 |
|
0.5722 |
-0.5157 |
0.0000 |
| C2 |
0.4246 |
-0.6427 |
0.0000 |
|
-0.5722 |
0.5157 |
0.0000 |
| C3 |
0.4246 |
1.9253 |
0.0000 |
|
1.9672 |
0.1327 |
0.0000 |
| C4 |
-0.4246 |
-1.9253 |
0.0000 |
|
-1.9672 |
-0.1327 |
0.0000 |
| H5 |
-1.0838 |
0.6371 |
0.8797 |
|
0.4684 |
-1.1667 |
0.8797 |
| H6 |
-1.0838 |
0.6371 |
-0.8797 |
|
0.4684 |
-1.1667 |
-0.8797 |
| H7 |
1.0838 |
-0.6371 |
0.8797 |
|
-0.4684 |
1.1667 |
0.8797 |
| H8 |
1.0838 |
-0.6371 |
-0.8797 |
|
-0.4684 |
1.1667 |
-0.8797 |
| H9 |
-0.2048 |
2.8219 |
0.0000 |
|
2.7598 |
-0.6234 |
0.0000 |
| H10 |
1.0699 |
1.9671 |
0.8856 |
|
2.1047 |
0.7645 |
0.8856 |
| H11 |
1.0699 |
1.9671 |
-0.8856 |
|
2.1047 |
0.7645 |
-0.8856 |
| H12 |
0.2048 |
-2.8219 |
0.0000 |
|
-2.7598 |
0.6234 |
0.0000 |
| H13 |
-1.0699 |
-1.9671 |
0.8856 |
|
-2.1047 |
-0.7645 |
0.8856 |
| H14 |
-1.0699 |
-1.9671 |
-0.8856 |
|
-2.1047 |
-0.7645 |
-0.8856 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5406 |
1.5383 |
2.5681 |
1.0993 |
1.0993 |
2.1650 |
2.1650 |
2.1903 |
2.1844 |
2.1844 |
3.5214 |
2.8305 |
2.8305 |
| C2 |
1.5406 |
| 2.5681 |
1.5383 |
2.1650 |
2.1650 |
1.0993 |
1.0993 |
3.5214 |
2.8305 |
2.8305 |
2.1903 |
2.1844 |
2.1844 |
| C3 |
1.5383 |
2.5681 |
| 3.9432 |
2.1700 |
2.1700 |
2.7883 |
2.7883 |
1.0955 |
1.0965 |
1.0965 |
4.7524 |
4.2625 |
4.2625 |
| C4 |
2.5681 |
1.5383 |
3.9432 |
| 2.7883 |
2.7883 |
2.1700 |
2.1700 |
4.7524 |
4.2625 |
4.2625 |
1.0955 |
1.0965 |
1.0965 |
| H5 |
1.0993 |
2.1650 |
2.1700 |
2.7883 |
| 1.7595 |
2.5143 |
3.0688 |
2.5140 |
2.5312 |
3.0860 |
3.7947 |
2.6043 |
3.1462 |
| H6 |
1.0993 |
2.1650 |
2.1700 |
2.7883 |
1.7595 |
| 3.0688 |
2.5143 |
2.5140 |
3.0860 |
2.5312 |
3.7947 |
3.1462 |
2.6043 |
| H7 |
2.1650 |
1.0993 |
2.7883 |
2.1700 |
2.5143 |
3.0688 |
| 1.7595 |
3.7947 |
2.6043 |
3.1462 |
2.5140 |
2.5312 |
3.0860 |
| H8 |
2.1650 |
1.0993 |
2.7883 |
2.1700 |
3.0688 |
2.5143 |
1.7595 |
| 3.7947 |
3.1462 |
2.6043 |
2.5140 |
3.0860 |
2.5312 |
| H9 |
2.1903 |
3.5214 |
1.0955 |
4.7524 |
2.5140 |
2.5140 |
3.7947 |
3.7947 |
| 1.7720 |
1.7720 |
5.6587 |
4.9465 |
4.9465 |
| H10 |
2.1844 |
2.8305 |
1.0965 |
4.2625 |
2.5312 |
3.0860 |
2.6043 |
3.1462 |
1.7720 |
| 1.7712 |
4.9465 |
4.4785 |
4.8160 |
| H11 |
2.1844 |
2.8305 |
1.0965 |
4.2625 |
3.0860 |
2.5312 |
3.1462 |
2.6043 |
1.7720 |
1.7712 |
| 4.9465 |
4.8160 |
4.4785 |
| H12 |
3.5214 |
2.1903 |
4.7524 |
1.0955 |
3.7947 |
3.7947 |
2.5140 |
2.5140 |
5.6587 |
4.9465 |
4.9465 |
| 1.7720 |
1.7720 |
| H13 |
2.8305 |
2.1844 |
4.2625 |
1.0965 |
2.6043 |
3.1462 |
2.5312 |
3.0860 |
4.9465 |
4.4785 |
4.8160 |
1.7720 |
| 1.7712 |
| H14 |
2.8305 |
2.1844 |
4.2625 |
1.0965 |
3.1462 |
2.6043 |
3.0860 |
2.5312 |
4.9465 |
4.8160 |
4.4785 |
1.7720 |
1.7712 |
|
Maximum atom distance is 5.6587Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
113.041 |
|
C2 |
C1 |
C3 |
113.041 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.043 |
|
C1 |
C2 |
H8 |
109.043 |
|
C1 |
C3 |
H9 |
111.421 |
|
C1 |
C3 |
H11 |
110.893 |
|
C1 |
C3 |
H12 |
30.858 |
|
C2 |
C1 |
H5 |
109.043 |
|
C2 |
C1 |
H6 |
109.043 |
|
C2 |
C4 |
H10 |
17.258 |
|
C2 |
C4 |
H13 |
110.893 |
|
C2 |
C4 |
H14 |
110.893 |
|
C3 |
C1 |
H5 |
109.589 |
|
C3 |
C1 |
H6 |
109.589 |
|
C4 |
C2 |
H7 |
109.589 |
|
C4 |
C2 |
H8 |
109.589 |
|
H5 |
C1 |
H6 |
106.312 |
|
H7 |
C2 |
H8 |
106.312 |
|
H9 |
C3 |
H11 |
107.875 |
|
H9 |
C3 |
H12 |
142.279 |
|
H10 |
C4 |
H13 |
94.204 |
|
H10 |
C4 |
H14 |
114.136 |
|
H11 |
C3 |
H12 |
93.742 |
|
H13 |
C4 |
H14 |
107.731 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.