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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
B3PW91/6-31G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4226 |
0.6409 |
0.0000 |
|
0.6977 |
-0.3203 |
0.0000 |
| C2 |
0.4226 |
-0.6409 |
0.0000 |
|
-0.6977 |
0.3203 |
0.0000 |
| C3 |
0.4226 |
1.9186 |
0.0000 |
|
1.8320 |
0.7094 |
0.0000 |
| C4 |
-0.4226 |
-1.9186 |
0.0000 |
|
-1.8320 |
-0.7094 |
0.0000 |
| H5 |
-1.0837 |
0.6356 |
0.8793 |
|
0.7929 |
-0.9745 |
0.8793 |
| H6 |
-1.0837 |
0.6356 |
-0.8793 |
|
0.7929 |
-0.9745 |
-0.8793 |
| H7 |
1.0837 |
-0.6356 |
0.8793 |
|
-0.7929 |
0.9745 |
0.8793 |
| H8 |
1.0837 |
-0.6356 |
-0.8793 |
|
-0.7929 |
0.9745 |
-0.8793 |
| H9 |
-0.2061 |
2.8164 |
0.0000 |
|
2.8150 |
0.2245 |
0.0000 |
| H10 |
1.0691 |
1.9630 |
0.8853 |
|
1.7776 |
1.3551 |
0.8853 |
| H11 |
1.0691 |
1.9630 |
-0.8853 |
|
1.7776 |
1.3551 |
-0.8853 |
| H12 |
0.2061 |
-2.8164 |
0.0000 |
|
-2.8150 |
-0.2245 |
0.0000 |
| H13 |
-1.0691 |
-1.9630 |
0.8853 |
|
-1.7776 |
-1.3551 |
0.8853 |
| H14 |
-1.0691 |
-1.9630 |
-0.8853 |
|
-1.7776 |
-1.3551 |
-0.8853 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5353 |
1.5320 |
2.5594 |
1.1001 |
1.1001 |
2.1614 |
2.1614 |
2.1863 |
2.1811 |
2.1811 |
3.5139 |
2.8252 |
2.8252 |
| C2 |
1.5353 |
| 2.5594 |
1.5320 |
2.1614 |
2.1614 |
1.1001 |
1.1001 |
3.5139 |
2.8252 |
2.8252 |
2.1863 |
2.1811 |
2.1811 |
| C3 |
1.5320 |
2.5594 |
| 3.9292 |
2.1653 |
2.1653 |
2.7810 |
2.7810 |
1.0960 |
1.0971 |
1.0971 |
4.7399 |
4.2515 |
4.2515 |
| C4 |
2.5594 |
1.5320 |
3.9292 |
| 2.7810 |
2.7810 |
2.1653 |
2.1653 |
4.7399 |
4.2515 |
4.2515 |
1.0960 |
1.0971 |
1.0971 |
| H5 |
1.1001 |
2.1614 |
2.1653 |
2.7810 |
| 1.7586 |
2.5127 |
3.0670 |
2.5098 |
2.5292 |
3.0839 |
3.7885 |
2.5986 |
3.1411 |
| H6 |
1.1001 |
2.1614 |
2.1653 |
2.7810 |
1.7586 |
| 3.0670 |
2.5127 |
2.5098 |
3.0839 |
2.5292 |
3.7885 |
3.1411 |
2.5986 |
| H7 |
2.1614 |
1.1001 |
2.7810 |
2.1653 |
2.5127 |
3.0670 |
| 1.7586 |
3.7885 |
2.5986 |
3.1411 |
2.5098 |
2.5292 |
3.0839 |
| H8 |
2.1614 |
1.1001 |
2.7810 |
2.1653 |
3.0670 |
2.5127 |
1.7586 |
| 3.7885 |
3.1411 |
2.5986 |
2.5098 |
3.0839 |
2.5292 |
| H9 |
2.1863 |
3.5139 |
1.0960 |
4.7399 |
2.5098 |
2.5098 |
3.7885 |
3.7885 |
| 1.7715 |
1.7715 |
5.6478 |
4.9367 |
4.9367 |
| H10 |
2.1811 |
2.8252 |
1.0971 |
4.2515 |
2.5292 |
3.0839 |
2.5986 |
3.1411 |
1.7715 |
| 1.7706 |
4.9367 |
4.4705 |
4.8084 |
| H11 |
2.1811 |
2.8252 |
1.0971 |
4.2515 |
3.0839 |
2.5292 |
3.1411 |
2.5986 |
1.7715 |
1.7706 |
| 4.9367 |
4.8084 |
4.4705 |
| H12 |
3.5139 |
2.1863 |
4.7399 |
1.0960 |
3.7885 |
3.7885 |
2.5098 |
2.5098 |
5.6478 |
4.9367 |
4.9367 |
| 1.7715 |
1.7715 |
| H13 |
2.8252 |
2.1811 |
4.2515 |
1.0971 |
2.5986 |
3.1411 |
2.5292 |
3.0839 |
4.9367 |
4.4705 |
4.8084 |
1.7715 |
| 1.7706 |
| H14 |
2.8252 |
2.1811 |
4.2515 |
1.0971 |
3.1411 |
2.5986 |
3.0839 |
2.5292 |
4.9367 |
4.8084 |
4.4705 |
1.7715 |
1.7706 |
|
Maximum atom distance is 5.6478Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
113.109 |
|
C2 |
C1 |
C3 |
113.109 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.077 |
|
C1 |
C2 |
H8 |
109.077 |
|
C1 |
C3 |
H9 |
111.510 |
|
C1 |
C3 |
H11 |
111.030 |
|
C1 |
C3 |
H12 |
30.868 |
|
C2 |
C1 |
H5 |
109.077 |
|
C2 |
C1 |
H6 |
109.077 |
|
C2 |
C4 |
H10 |
17.248 |
|
C2 |
C4 |
H13 |
111.030 |
|
C2 |
C4 |
H14 |
111.030 |
|
C3 |
C1 |
H5 |
109.606 |
|
C3 |
C1 |
H6 |
109.606 |
|
C4 |
C2 |
H7 |
109.606 |
|
C4 |
C2 |
H8 |
109.606 |
|
H5 |
C1 |
H6 |
106.125 |
|
H7 |
C2 |
H8 |
106.125 |
|
H9 |
C3 |
H11 |
107.751 |
|
H9 |
C3 |
H12 |
142.378 |
|
H10 |
C4 |
H13 |
94.339 |
|
H10 |
C4 |
H14 |
114.313 |
|
H11 |
C3 |
H12 |
93.861 |
|
H13 |
C4 |
H14 |
107.594 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.