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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
HSEh1PBE/3-21G
Point group is C2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.4291 |
0.6368 |
0.0000 |
|
0.5639 |
-0.5212 |
0.0000 |
C2 |
0.4291 |
-0.6368 |
0.0000 |
|
-0.5639 |
0.5212 |
0.0000 |
C3 |
0.4291 |
1.9095 |
0.0000 |
|
1.9526 |
0.1328 |
0.0000 |
C4 |
-0.4291 |
-1.9095 |
0.0000 |
|
-1.9526 |
-0.1328 |
0.0000 |
H5 |
-1.0822 |
0.6287 |
0.8837 |
|
0.4563 |
-1.1654 |
0.8837 |
H6 |
-1.0822 |
0.6287 |
-0.8837 |
|
0.4563 |
-1.1654 |
-0.8837 |
H7 |
1.0822 |
-0.6287 |
0.8837 |
|
-0.4563 |
1.1654 |
0.8837 |
H8 |
1.0822 |
-0.6287 |
-0.8837 |
|
-0.4563 |
1.1654 |
-0.8837 |
H9 |
-0.1939 |
2.8110 |
0.0000 |
|
2.7485 |
-0.6203 |
0.0000 |
H10 |
1.0729 |
1.9375 |
0.8875 |
|
2.0784 |
0.7649 |
0.8875 |
H11 |
1.0729 |
1.9375 |
-0.8875 |
|
2.0784 |
0.7649 |
-0.8875 |
H12 |
0.1939 |
-2.8110 |
0.0000 |
|
-2.7485 |
0.6203 |
0.0000 |
H13 |
-1.0729 |
-1.9375 |
0.8875 |
|
-2.0784 |
-0.7649 |
0.8875 |
H14 |
-1.0729 |
-1.9375 |
-0.8875 |
|
-2.0784 |
-0.7649 |
-0.8875 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
C1 |
|
1.5358 |
1.5350 |
2.5464 |
1.0989 |
1.0989 |
2.1602 |
2.1602 |
2.1868 |
2.1760 |
2.1760 |
3.5036 |
2.7980 |
2.7980 |
C2 |
1.5358 |
| 2.5464 |
1.5350 |
2.1602 |
2.1602 |
1.0989 |
1.0989 |
3.5036 |
2.7980 |
2.7980 |
2.1868 |
2.1760 |
2.1760 |
C3 |
1.5350 |
2.5464 |
| 3.9143 |
2.1692 |
2.1692 |
2.7659 |
2.7659 |
1.0958 |
1.0968 |
1.0968 |
4.7264 |
4.2241 |
4.2241 |
C4 |
2.5464 |
1.5350 |
3.9143 |
| 2.7659 |
2.7659 |
2.1692 |
2.1692 |
4.7264 |
4.2241 |
4.2241 |
1.0958 |
1.0968 |
1.0968 |
H5 |
1.0989 |
2.1602 |
2.1692 |
2.7659 |
| 1.7674 |
2.5031 |
3.0642 |
2.5164 |
2.5214 |
3.0813 |
3.7737 |
2.5661 |
3.1180 |
H6 |
1.0989 |
2.1602 |
2.1692 |
2.7659 |
1.7674 |
| 3.0642 |
2.5031 |
2.5164 |
3.0813 |
2.5214 |
3.7737 |
3.1180 |
2.5661 |
H7 |
2.1602 |
1.0989 |
2.7659 |
2.1692 |
2.5031 |
3.0642 |
| 1.7674 |
3.7737 |
2.5661 |
3.1180 |
2.5164 |
2.5214 |
3.0813 |
H8 |
2.1602 |
1.0989 |
2.7659 |
2.1692 |
3.0642 |
2.5031 |
1.7674 |
| 3.7737 |
3.1180 |
2.5661 |
2.5164 |
3.0813 |
2.5214 |
H9 |
2.1868 |
3.5036 |
1.0958 |
4.7264 |
2.5164 |
2.5164 |
3.7737 |
3.7737 |
| 1.7764 |
1.7764 |
5.6353 |
4.9100 |
4.9100 |
H10 |
2.1760 |
2.7980 |
1.0968 |
4.2241 |
2.5214 |
3.0813 |
2.5661 |
3.1180 |
1.7764 |
| 1.7749 |
4.9100 |
4.4294 |
4.7718 |
H11 |
2.1760 |
2.7980 |
1.0968 |
4.2241 |
3.0813 |
2.5214 |
3.1180 |
2.5661 |
1.7764 |
1.7749 |
| 4.9100 |
4.7718 |
4.4294 |
H12 |
3.5036 |
2.1868 |
4.7264 |
1.0958 |
3.7737 |
3.7737 |
2.5164 |
2.5164 |
5.6353 |
4.9100 |
4.9100 |
| 1.7764 |
1.7764 |
H13 |
2.7980 |
2.1760 |
4.2241 |
1.0968 |
2.5661 |
3.1180 |
2.5214 |
3.0813 |
4.9100 |
4.4294 |
4.7718 |
1.7764 |
| 1.7749 |
H14 |
2.7980 |
2.1760 |
4.2241 |
1.0968 |
3.1180 |
2.5661 |
3.0813 |
2.5214 |
4.9100 |
4.7718 |
4.4294 |
1.7764 |
1.7749 |
|
Maximum atom distance is 5.6353Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
112.038 |
|
C2 |
C1 |
C3 |
112.038 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
109.023 |
|
C1 |
C2 |
H8 |
109.023 |
C1 |
C3 |
H9 |
111.359 |
|
C1 |
C3 |
H11 |
110.444 |
C1 |
C3 |
H12 |
31.139 |
|
C2 |
C1 |
H5 |
109.023 |
C2 |
C1 |
H6 |
109.023 |
|
C2 |
C4 |
H10 |
17.466 |
C2 |
C4 |
H13 |
110.444 |
|
C2 |
C4 |
H14 |
110.444 |
C3 |
C1 |
H5 |
109.782 |
|
C3 |
C1 |
H6 |
109.782 |
C4 |
C2 |
H7 |
109.782 |
|
C4 |
C2 |
H8 |
109.782 |
H5 |
C1 |
H6 |
107.061 |
|
H7 |
C2 |
H8 |
107.061 |
H9 |
C3 |
H11 |
108.229 |
|
H9 |
C3 |
H12 |
142.499 |
H10 |
C4 |
H13 |
93.550 |
|
H10 |
C4 |
H14 |
113.698 |
H11 |
C3 |
H12 |
93.132 |
|
H13 |
C4 |
H14 |
108.030 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.