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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
QCISD/cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4225 |
0.6357 |
0.0000 |
|
0.5650 |
-0.5133 |
0.0000 |
| C2 |
0.4225 |
-0.6357 |
0.0000 |
|
-0.5650 |
0.5133 |
0.0000 |
| C3 |
0.4225 |
1.9066 |
0.0000 |
|
1.9484 |
0.1312 |
0.0000 |
| C4 |
-0.4225 |
-1.9066 |
0.0000 |
|
-1.9484 |
-0.1312 |
0.0000 |
| H5 |
-1.0785 |
0.6300 |
0.8754 |
|
0.4607 |
-1.1609 |
0.8754 |
| H6 |
-1.0785 |
0.6300 |
-0.8754 |
|
0.4607 |
-1.1609 |
-0.8754 |
| H7 |
1.0785 |
-0.6300 |
0.8754 |
|
-0.4607 |
1.1609 |
0.8754 |
| H8 |
1.0785 |
-0.6300 |
-0.8754 |
|
-0.4607 |
1.1609 |
-0.8754 |
| H9 |
-0.1997 |
2.8024 |
0.0000 |
|
2.7406 |
-0.6186 |
0.0000 |
| H10 |
1.0659 |
1.9461 |
0.8812 |
|
2.0841 |
0.7613 |
0.8812 |
| H11 |
1.0659 |
1.9461 |
-0.8812 |
|
2.0841 |
0.7613 |
-0.8812 |
| H12 |
0.1997 |
-2.8024 |
0.0000 |
|
-2.7406 |
0.6186 |
0.0000 |
| H13 |
-1.0659 |
-1.9461 |
0.8812 |
|
-2.0841 |
-0.7613 |
0.8812 |
| H14 |
-1.0659 |
-1.9461 |
-0.8812 |
|
-2.0841 |
-0.7613 |
-0.8812 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5266 |
1.5262 |
2.5423 |
1.0939 |
1.0939 |
2.1497 |
2.1497 |
2.1781 |
2.1700 |
2.1700 |
3.4939 |
2.8028 |
2.8028 |
| C2 |
1.5266 |
| 2.5423 |
1.5262 |
2.1497 |
2.1497 |
1.0939 |
1.0939 |
3.4939 |
2.8028 |
2.8028 |
2.1781 |
2.1700 |
2.1700 |
| C3 |
1.5262 |
2.5423 |
| 3.9057 |
2.1562 |
2.1562 |
2.7624 |
2.7624 |
1.0907 |
1.0918 |
1.0918 |
4.7143 |
4.2232 |
4.2232 |
| C4 |
2.5423 |
1.5262 |
3.9057 |
| 2.7624 |
2.7624 |
2.1562 |
2.1562 |
4.7143 |
4.2232 |
4.2232 |
1.0907 |
1.0918 |
1.0918 |
| H5 |
1.0939 |
2.1497 |
2.1562 |
2.7624 |
| 1.7508 |
2.4980 |
3.0504 |
2.5016 |
2.5161 |
3.0686 |
3.7658 |
2.5761 |
3.1179 |
| H6 |
1.0939 |
2.1497 |
2.1562 |
2.7624 |
1.7508 |
| 3.0504 |
2.4980 |
2.5016 |
3.0686 |
2.5161 |
3.7658 |
3.1179 |
2.5761 |
| H7 |
2.1497 |
1.0939 |
2.7624 |
2.1562 |
2.4980 |
3.0504 |
| 1.7508 |
3.7658 |
2.5761 |
3.1179 |
2.5016 |
2.5161 |
3.0686 |
| H8 |
2.1497 |
1.0939 |
2.7624 |
2.1562 |
3.0504 |
2.4980 |
1.7508 |
| 3.7658 |
3.1179 |
2.5761 |
2.5016 |
3.0686 |
2.5161 |
| H9 |
2.1781 |
3.4939 |
1.0907 |
4.7143 |
2.5016 |
2.5016 |
3.7658 |
3.7658 |
| 1.7639 |
1.7639 |
5.6190 |
4.9066 |
4.9066 |
| H10 |
2.1700 |
2.8028 |
1.0918 |
4.2232 |
2.5161 |
3.0686 |
2.5761 |
3.1179 |
1.7639 |
| 1.7624 |
4.9066 |
4.4377 |
4.7749 |
| H11 |
2.1700 |
2.8028 |
1.0918 |
4.2232 |
3.0686 |
2.5161 |
3.1179 |
2.5761 |
1.7639 |
1.7624 |
| 4.9066 |
4.7749 |
4.4377 |
| H12 |
3.4939 |
2.1781 |
4.7143 |
1.0907 |
3.7658 |
3.7658 |
2.5016 |
2.5016 |
5.6190 |
4.9066 |
4.9066 |
| 1.7639 |
1.7639 |
| H13 |
2.8028 |
2.1700 |
4.2232 |
1.0918 |
2.5761 |
3.1179 |
2.5161 |
3.0686 |
4.9066 |
4.4377 |
4.7749 |
1.7639 |
| 1.7624 |
| H14 |
2.8028 |
2.1700 |
4.2232 |
1.0918 |
3.1179 |
2.5761 |
3.0686 |
2.5161 |
4.9066 |
4.7749 |
4.4377 |
1.7639 |
1.7624 |
|
Maximum atom distance is 5.6190Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.768 |
|
C2 |
C1 |
C3 |
112.768 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.123 |
|
C1 |
C2 |
H8 |
109.123 |
|
C1 |
C3 |
H9 |
111.596 |
|
C1 |
C3 |
H11 |
110.878 |
|
C1 |
C3 |
H12 |
30.911 |
|
C2 |
C1 |
H5 |
109.123 |
|
C2 |
C1 |
H6 |
109.123 |
|
C2 |
C4 |
H10 |
17.289 |
|
C2 |
C4 |
H13 |
110.878 |
|
C2 |
C4 |
H14 |
110.878 |
|
C3 |
C1 |
H5 |
109.656 |
|
C3 |
C1 |
H6 |
109.656 |
|
C4 |
C2 |
H7 |
109.656 |
|
C4 |
C2 |
H8 |
109.656 |
|
H5 |
C1 |
H6 |
106.306 |
|
H7 |
C2 |
H8 |
106.306 |
|
H9 |
C3 |
H11 |
107.848 |
|
H9 |
C3 |
H12 |
142.507 |
|
H10 |
C4 |
H13 |
94.144 |
|
H10 |
C4 |
H14 |
114.147 |
|
H11 |
C3 |
H12 |
93.667 |
|
H13 |
C4 |
H14 |
107.629 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.