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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/cc-pVDZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4188 |
0.6388 |
0.0000 |
|
0.5697 |
-0.5088 |
0.0000 |
| C2 |
0.4188 |
-0.6388 |
0.0000 |
|
-0.5697 |
0.5088 |
0.0000 |
| C3 |
0.4188 |
1.9131 |
0.0000 |
|
1.9540 |
0.1308 |
0.0000 |
| C4 |
-0.4188 |
-1.9131 |
0.0000 |
|
-1.9540 |
-0.1308 |
0.0000 |
| H5 |
-1.0864 |
0.6343 |
0.8812 |
|
0.4664 |
-1.1683 |
0.8812 |
| H6 |
-1.0864 |
0.6343 |
-0.8812 |
|
0.4664 |
-1.1683 |
-0.8812 |
| H7 |
1.0864 |
-0.6343 |
0.8812 |
|
-0.4664 |
1.1683 |
0.8812 |
| H8 |
1.0864 |
-0.6343 |
-0.8812 |
|
-0.4664 |
1.1683 |
-0.8812 |
| H9 |
-0.2135 |
2.8148 |
0.0000 |
|
2.7521 |
-0.6281 |
0.0000 |
| H10 |
1.0704 |
1.9642 |
0.8883 |
|
2.1011 |
0.7677 |
0.8883 |
| H11 |
1.0704 |
1.9642 |
-0.8883 |
|
2.1011 |
0.7677 |
-0.8883 |
| H12 |
0.2135 |
-2.8148 |
0.0000 |
|
-2.7521 |
0.6281 |
0.0000 |
| H13 |
-1.0704 |
-1.9642 |
0.8883 |
|
-2.1011 |
-0.7677 |
0.8883 |
| H14 |
-1.0704 |
-1.9642 |
-0.8883 |
|
-2.1011 |
-0.7677 |
-0.8883 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5277 |
1.5250 |
2.5518 |
1.1055 |
1.1055 |
2.1594 |
2.1594 |
2.1857 |
2.1826 |
2.1826 |
3.5110 |
2.8264 |
2.8264 |
| C2 |
1.5277 |
| 2.5518 |
1.5250 |
2.1594 |
2.1594 |
1.1055 |
1.1055 |
3.5110 |
2.8264 |
2.8264 |
2.1857 |
2.1826 |
2.1826 |
| C3 |
1.5250 |
2.5518 |
| 3.9168 |
2.1628 |
2.1628 |
2.7769 |
2.7769 |
1.1014 |
1.1028 |
1.1028 |
4.7323 |
4.2473 |
4.2473 |
| C4 |
2.5518 |
1.5250 |
3.9168 |
| 2.7769 |
2.7769 |
2.1628 |
2.1628 |
4.7323 |
4.2473 |
4.2473 |
1.1014 |
1.1028 |
1.1028 |
| H5 |
1.1055 |
2.1594 |
2.1628 |
2.7769 |
| 1.7625 |
2.5160 |
3.0719 |
2.5086 |
2.5338 |
3.0905 |
3.7898 |
2.5985 |
3.1438 |
| H6 |
1.1055 |
2.1594 |
2.1628 |
2.7769 |
1.7625 |
| 3.0719 |
2.5160 |
2.5086 |
3.0905 |
2.5338 |
3.7898 |
3.1438 |
2.5985 |
| H7 |
2.1594 |
1.1055 |
2.7769 |
2.1628 |
2.5160 |
3.0719 |
| 1.7625 |
3.7898 |
2.5985 |
3.1438 |
2.5086 |
2.5338 |
3.0905 |
| H8 |
2.1594 |
1.1055 |
2.7769 |
2.1628 |
3.0719 |
2.5160 |
1.7625 |
| 3.7898 |
3.1438 |
2.5985 |
2.5086 |
3.0905 |
2.5338 |
| H9 |
2.1857 |
3.5110 |
1.1014 |
4.7323 |
2.5086 |
2.5086 |
3.7898 |
3.7898 |
| 1.7780 |
1.7780 |
5.6458 |
4.9358 |
4.9358 |
| H10 |
2.1826 |
2.8264 |
1.1028 |
4.2473 |
2.5338 |
3.0905 |
2.5985 |
3.1438 |
1.7780 |
| 1.7766 |
4.9358 |
4.4738 |
4.8136 |
| H11 |
2.1826 |
2.8264 |
1.1028 |
4.2473 |
3.0905 |
2.5338 |
3.1438 |
2.5985 |
1.7780 |
1.7766 |
| 4.9358 |
4.8136 |
4.4738 |
| H12 |
3.5110 |
2.1857 |
4.7323 |
1.1014 |
3.7898 |
3.7898 |
2.5086 |
2.5086 |
5.6458 |
4.9358 |
4.9358 |
| 1.7780 |
1.7780 |
| H13 |
2.8264 |
2.1826 |
4.2473 |
1.1028 |
2.5985 |
3.1438 |
2.5338 |
3.0905 |
4.9358 |
4.4738 |
4.8136 |
1.7780 |
| 1.7766 |
| H14 |
2.8264 |
2.1826 |
4.2473 |
1.1028 |
3.1438 |
2.5985 |
3.0905 |
2.5338 |
4.9358 |
4.8136 |
4.4738 |
1.7780 |
1.7766 |
|
Maximum atom distance is 5.6458Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
113.428 |
|
C2 |
C1 |
C3 |
113.428 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.130 |
|
C1 |
C2 |
H8 |
109.130 |
|
C1 |
C3 |
H9 |
111.639 |
|
C1 |
C3 |
H11 |
111.300 |
|
C1 |
C3 |
H12 |
30.832 |
|
C2 |
C1 |
H5 |
109.130 |
|
C2 |
C1 |
H6 |
109.130 |
|
C2 |
C4 |
H10 |
17.174 |
|
C2 |
C4 |
H13 |
111.300 |
|
C2 |
C4 |
H14 |
111.300 |
|
C3 |
C1 |
H5 |
109.575 |
|
C3 |
C1 |
H6 |
109.575 |
|
C4 |
C2 |
H7 |
109.575 |
|
C4 |
C2 |
H8 |
109.575 |
|
H5 |
C1 |
H6 |
105.712 |
|
H7 |
C2 |
H8 |
105.712 |
|
H9 |
C3 |
H11 |
107.537 |
|
H9 |
C3 |
H12 |
142.472 |
|
H10 |
C4 |
H13 |
94.645 |
|
H10 |
C4 |
H14 |
114.702 |
|
H11 |
C3 |
H12 |
94.123 |
|
H13 |
C4 |
H14 |
107.311 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.