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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
B3PW91/STO-3G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4311 |
0.6463 |
0.0000 |
|
0.7032 |
-0.3301 |
0.0000 |
| C2 |
0.4311 |
-0.6463 |
0.0000 |
|
-0.7032 |
0.3301 |
0.0000 |
| C3 |
0.4311 |
1.9326 |
0.0000 |
|
1.8470 |
0.7138 |
0.0000 |
| C4 |
-0.4311 |
-1.9326 |
0.0000 |
|
-1.8470 |
-0.7138 |
0.0000 |
| H5 |
-1.0864 |
0.6449 |
0.8870 |
|
0.7994 |
-0.9783 |
0.8870 |
| H6 |
-1.0864 |
0.6449 |
-0.8870 |
|
0.7994 |
-0.9783 |
-0.8870 |
| H7 |
1.0864 |
-0.6449 |
0.8870 |
|
-0.7994 |
0.9783 |
0.8870 |
| H8 |
1.0864 |
-0.6449 |
-0.8870 |
|
-0.7994 |
0.9783 |
-0.8870 |
| H9 |
-0.2076 |
2.8278 |
0.0000 |
|
2.8272 |
0.2154 |
0.0000 |
| H10 |
1.0752 |
1.9695 |
0.8903 |
|
1.7877 |
1.3562 |
0.8903 |
| H11 |
1.0752 |
1.9695 |
-0.8903 |
|
1.7877 |
1.3562 |
-0.8903 |
| H12 |
0.2076 |
-2.8278 |
0.0000 |
|
-2.8272 |
-0.2154 |
0.0000 |
| H13 |
-1.0752 |
-1.9695 |
0.8903 |
|
-1.7877 |
-1.3562 |
0.8903 |
| H14 |
-1.0752 |
-1.9695 |
-0.8903 |
|
-1.7877 |
-1.3562 |
-0.8903 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5537 |
1.5486 |
2.5789 |
1.1028 |
1.1028 |
2.1810 |
2.1810 |
2.1929 |
2.1937 |
2.1937 |
3.5322 |
2.8372 |
2.8372 |
| C2 |
1.5537 |
| 2.5789 |
1.5486 |
2.1810 |
2.1810 |
1.1028 |
1.1028 |
3.5322 |
2.8372 |
2.8372 |
2.1929 |
2.1937 |
2.1937 |
| C3 |
1.5486 |
2.5789 |
| 3.9602 |
2.1789 |
2.1789 |
2.8036 |
2.8036 |
1.0996 |
1.0995 |
1.0995 |
4.7656 |
4.2765 |
4.2765 |
| C4 |
2.5789 |
1.5486 |
3.9602 |
| 2.8036 |
2.8036 |
2.1789 |
2.1789 |
4.7656 |
4.2765 |
4.2765 |
1.0996 |
1.0995 |
1.0995 |
| H5 |
1.1028 |
2.1810 |
2.1789 |
2.8036 |
| 1.7740 |
2.5268 |
3.0873 |
2.5147 |
2.5351 |
3.0961 |
3.8106 |
2.6145 |
3.1614 |
| H6 |
1.1028 |
2.1810 |
2.1789 |
2.8036 |
1.7740 |
| 3.0873 |
2.5268 |
2.5147 |
3.0961 |
2.5351 |
3.8106 |
3.1614 |
2.6145 |
| H7 |
2.1810 |
1.1028 |
2.8036 |
2.1789 |
2.5268 |
3.0873 |
| 1.7740 |
3.8106 |
2.6145 |
3.1614 |
2.5147 |
2.5351 |
3.0961 |
| H8 |
2.1810 |
1.1028 |
2.8036 |
2.1789 |
3.0873 |
2.5268 |
1.7740 |
| 3.8106 |
3.1614 |
2.6145 |
2.5147 |
3.0961 |
2.5351 |
| H9 |
2.1929 |
3.5322 |
1.0996 |
4.7656 |
2.5147 |
2.5147 |
3.8106 |
3.8106 |
| 1.7818 |
1.7818 |
5.6707 |
4.9557 |
4.9557 |
| H10 |
2.1937 |
2.8372 |
1.0995 |
4.2765 |
2.5351 |
3.0961 |
2.6145 |
3.1614 |
1.7818 |
| 1.7807 |
4.9557 |
4.4878 |
4.8281 |
| H11 |
2.1937 |
2.8372 |
1.0995 |
4.2765 |
3.0961 |
2.5351 |
3.1614 |
2.6145 |
1.7818 |
1.7807 |
| 4.9557 |
4.8281 |
4.4878 |
| H12 |
3.5322 |
2.1929 |
4.7656 |
1.0996 |
3.8106 |
3.8106 |
2.5147 |
2.5147 |
5.6707 |
4.9557 |
4.9557 |
| 1.7818 |
1.7818 |
| H13 |
2.8372 |
2.1937 |
4.2765 |
1.0995 |
2.6145 |
3.1614 |
2.5351 |
3.0961 |
4.9557 |
4.4878 |
4.8281 |
1.7818 |
| 1.7807 |
| H14 |
2.8372 |
2.1937 |
4.2765 |
1.0995 |
3.1614 |
2.6145 |
3.0961 |
2.5351 |
4.9557 |
4.8281 |
4.4878 |
1.7818 |
1.7807 |
|
Maximum atom distance is 5.6707Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.465 |
|
C2 |
C1 |
C3 |
112.465 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.193 |
|
C1 |
C2 |
H8 |
109.193 |
|
C1 |
C3 |
H9 |
110.664 |
|
C1 |
C3 |
H11 |
110.733 |
|
C1 |
C3 |
H12 |
31.142 |
|
C2 |
C1 |
H5 |
109.193 |
|
C2 |
C1 |
H6 |
109.193 |
|
C2 |
C4 |
H10 |
17.433 |
|
C2 |
C4 |
H13 |
110.733 |
|
C2 |
C4 |
H14 |
110.733 |
|
C3 |
C1 |
H5 |
109.378 |
|
C3 |
C1 |
H6 |
109.378 |
|
C4 |
C2 |
H7 |
109.378 |
|
C4 |
C2 |
H8 |
109.378 |
|
H5 |
C1 |
H6 |
107.087 |
|
H7 |
C2 |
H8 |
107.087 |
|
H9 |
C3 |
H11 |
108.234 |
|
H9 |
C3 |
H12 |
141.806 |
|
H10 |
C4 |
H13 |
93.920 |
|
H10 |
C4 |
H14 |
113.925 |
|
H11 |
C3 |
H12 |
93.498 |
|
H13 |
C4 |
H14 |
108.146 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.