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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/3-21G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4320 |
0.6426 |
0.0000 |
|
0.5696 |
-0.5245 |
0.0000 |
| C2 |
0.4320 |
-0.6426 |
0.0000 |
|
-0.5696 |
0.5245 |
0.0000 |
| C3 |
0.4320 |
1.9290 |
0.0000 |
|
1.9722 |
0.1344 |
0.0000 |
| C4 |
-0.4320 |
-1.9290 |
0.0000 |
|
-1.9722 |
-0.1344 |
0.0000 |
| H5 |
-1.0825 |
0.6345 |
0.8842 |
|
0.4629 |
-1.1662 |
0.8842 |
| H6 |
-1.0825 |
0.6345 |
-0.8842 |
|
0.4629 |
-1.1662 |
-0.8842 |
| H7 |
1.0825 |
-0.6345 |
0.8842 |
|
-0.4629 |
1.1662 |
0.8842 |
| H8 |
1.0825 |
-0.6345 |
-0.8842 |
|
-0.4629 |
1.1662 |
-0.8842 |
| H9 |
-0.1960 |
2.8265 |
0.0000 |
|
2.7641 |
-0.6226 |
0.0000 |
| H10 |
1.0733 |
1.9552 |
0.8880 |
|
2.0954 |
0.7643 |
0.8880 |
| H11 |
1.0733 |
1.9552 |
-0.8880 |
|
2.0954 |
0.7643 |
-0.8880 |
| H12 |
0.1960 |
-2.8265 |
0.0000 |
|
-2.7641 |
0.6226 |
0.0000 |
| H13 |
-1.0733 |
-1.9552 |
0.8880 |
|
-2.0954 |
-0.7643 |
0.8880 |
| H14 |
-1.0733 |
-1.9552 |
-0.8880 |
|
-2.0954 |
-0.7643 |
-0.8880 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5486 |
1.5497 |
2.5716 |
1.0977 |
1.0977 |
2.1694 |
2.1694 |
2.1967 |
2.1858 |
2.1858 |
3.5255 |
2.8193 |
2.8193 |
| C2 |
1.5486 |
| 2.5716 |
1.5497 |
2.1694 |
2.1694 |
1.0977 |
1.0977 |
3.5255 |
2.8193 |
2.8193 |
2.1967 |
2.1858 |
2.1858 |
| C3 |
1.5497 |
2.5716 |
| 3.9537 |
2.1797 |
2.1797 |
2.7887 |
2.7887 |
1.0954 |
1.0957 |
1.0957 |
4.7614 |
4.2594 |
4.2594 |
| C4 |
2.5716 |
1.5497 |
3.9537 |
| 2.7887 |
2.7887 |
2.1797 |
2.1797 |
4.7614 |
4.2594 |
4.2594 |
1.0954 |
1.0957 |
1.0957 |
| H5 |
1.0977 |
2.1694 |
2.1797 |
2.7887 |
| 1.7683 |
2.5095 |
3.0700 |
2.5244 |
2.5282 |
3.0875 |
3.7941 |
2.5898 |
3.1381 |
| H6 |
1.0977 |
2.1694 |
2.1797 |
2.7887 |
1.7683 |
| 3.0700 |
2.5095 |
2.5244 |
3.0875 |
2.5282 |
3.7941 |
3.1381 |
2.5898 |
| H7 |
2.1694 |
1.0977 |
2.7887 |
2.1797 |
2.5095 |
3.0700 |
| 1.7683 |
3.7941 |
2.5898 |
3.1381 |
2.5244 |
2.5282 |
3.0875 |
| H8 |
2.1694 |
1.0977 |
2.7887 |
2.1797 |
3.0700 |
2.5095 |
1.7683 |
| 3.7941 |
3.1381 |
2.5898 |
2.5244 |
3.0875 |
2.5282 |
| H9 |
2.1967 |
3.5255 |
1.0954 |
4.7614 |
2.5244 |
2.5244 |
3.7941 |
3.7941 |
| 1.7773 |
1.7773 |
5.6666 |
4.9420 |
4.9420 |
| H10 |
2.1858 |
2.8193 |
1.0957 |
4.2594 |
2.5282 |
3.0875 |
2.5898 |
3.1381 |
1.7773 |
| 1.7761 |
4.9420 |
4.4609 |
4.8015 |
| H11 |
2.1858 |
2.8193 |
1.0957 |
4.2594 |
3.0875 |
2.5282 |
3.1381 |
2.5898 |
1.7773 |
1.7761 |
| 4.9420 |
4.8015 |
4.4609 |
| H12 |
3.5255 |
2.1967 |
4.7614 |
1.0954 |
3.7941 |
3.7941 |
2.5244 |
2.5244 |
5.6666 |
4.9420 |
4.9420 |
| 1.7773 |
1.7773 |
| H13 |
2.8193 |
2.1858 |
4.2594 |
1.0957 |
2.5898 |
3.1381 |
2.5282 |
3.0875 |
4.9420 |
4.4609 |
4.8015 |
1.7773 |
| 1.7761 |
| H14 |
2.8193 |
2.1858 |
4.2594 |
1.0957 |
3.1381 |
2.5898 |
3.0875 |
2.5282 |
4.9420 |
4.8015 |
4.4609 |
1.7773 |
1.7761 |
|
Maximum atom distance is 5.6666Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.198 |
|
C2 |
C1 |
C3 |
112.198 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.939 |
|
C1 |
C2 |
H8 |
108.939 |
|
C1 |
C3 |
H9 |
111.130 |
|
C1 |
C3 |
H11 |
110.254 |
|
C1 |
C3 |
H12 |
31.046 |
|
C2 |
C1 |
H5 |
108.939 |
|
C2 |
C1 |
H6 |
108.939 |
|
C2 |
C4 |
H10 |
17.430 |
|
C2 |
C4 |
H13 |
110.254 |
|
C2 |
C4 |
H14 |
110.254 |
|
C3 |
C1 |
H5 |
109.663 |
|
C3 |
C1 |
H6 |
109.663 |
|
C4 |
C2 |
H7 |
109.663 |
|
C4 |
C2 |
H8 |
109.663 |
|
H5 |
C1 |
H6 |
107.313 |
|
H7 |
C2 |
H8 |
107.313 |
|
H9 |
C3 |
H11 |
108.420 |
|
H9 |
C3 |
H12 |
142.176 |
|
H10 |
C4 |
H13 |
93.422 |
|
H10 |
C4 |
H14 |
113.430 |
|
H11 |
C3 |
H12 |
93.032 |
|
H13 |
C4 |
H14 |
108.284 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.