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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
HF/6-311G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4209 |
0.6381 |
0.0000 |
|
0.6935 |
-0.3215 |
0.0000 |
| C2 |
0.4209 |
-0.6381 |
0.0000 |
|
-0.6935 |
0.3215 |
0.0000 |
| C3 |
0.4209 |
1.9124 |
0.0000 |
|
1.8287 |
0.7001 |
0.0000 |
| C4 |
-0.4209 |
-1.9124 |
0.0000 |
|
-1.8287 |
-0.7001 |
0.0000 |
| H5 |
-1.0749 |
0.6373 |
0.8695 |
|
0.7898 |
-0.9684 |
0.8695 |
| H6 |
-1.0749 |
0.6373 |
-0.8695 |
|
0.7898 |
-0.9684 |
-0.8695 |
| H7 |
1.0749 |
-0.6373 |
0.8695 |
|
-0.7898 |
0.9684 |
0.8695 |
| H8 |
1.0749 |
-0.6373 |
-0.8695 |
|
-0.7898 |
0.9684 |
-0.8695 |
| H9 |
-0.2042 |
2.7995 |
0.0000 |
|
2.7988 |
0.2136 |
0.0000 |
| H10 |
1.0608 |
1.9619 |
0.8761 |
|
1.7827 |
1.3403 |
0.8761 |
| H11 |
1.0608 |
1.9619 |
-0.8761 |
|
1.7827 |
1.3403 |
-0.8761 |
| H12 |
0.2042 |
-2.7995 |
0.0000 |
|
-2.7988 |
-0.2136 |
0.0000 |
| H13 |
-1.0608 |
-1.9619 |
0.8761 |
|
-1.7827 |
-1.3403 |
0.8761 |
| H14 |
-1.0608 |
-1.9619 |
-0.8761 |
|
-1.7827 |
-1.3403 |
-0.8761 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5288 |
1.5272 |
2.5505 |
1.0880 |
1.0880 |
2.1494 |
2.1494 |
2.1723 |
2.1715 |
2.1715 |
3.4940 |
2.8173 |
2.8173 |
| C2 |
1.5288 |
| 2.5505 |
1.5272 |
2.1494 |
2.1494 |
1.0880 |
1.0880 |
3.4940 |
2.8173 |
2.8173 |
2.1723 |
2.1715 |
2.1715 |
| C3 |
1.5272 |
2.5505 |
| 3.9164 |
2.1493 |
2.1493 |
2.7722 |
2.7722 |
1.0852 |
1.0861 |
1.0861 |
4.7169 |
4.2395 |
4.2395 |
| C4 |
2.5505 |
1.5272 |
3.9164 |
| 2.7722 |
2.7722 |
2.1493 |
2.1493 |
4.7169 |
4.2395 |
4.2395 |
1.0852 |
1.0861 |
1.0861 |
| H5 |
1.0880 |
2.1494 |
2.1493 |
2.7722 |
| 1.7390 |
2.4993 |
3.0448 |
2.4879 |
2.5132 |
3.0599 |
3.7688 |
2.5993 |
3.1310 |
| H6 |
1.0880 |
2.1494 |
2.1493 |
2.7722 |
1.7390 |
| 3.0448 |
2.4993 |
2.4879 |
3.0599 |
2.5132 |
3.7688 |
3.1310 |
2.5993 |
| H7 |
2.1494 |
1.0880 |
2.7722 |
2.1493 |
2.4993 |
3.0448 |
| 1.7390 |
3.7688 |
2.5993 |
3.1310 |
2.4879 |
2.5132 |
3.0599 |
| H8 |
2.1494 |
1.0880 |
2.7722 |
2.1493 |
3.0448 |
2.4993 |
1.7390 |
| 3.7688 |
3.1310 |
2.5993 |
2.4879 |
3.0599 |
2.5132 |
| H9 |
2.1723 |
3.4940 |
1.0852 |
4.7169 |
2.4879 |
2.4879 |
3.7688 |
3.7688 |
| 1.7520 |
1.7520 |
5.6140 |
4.9166 |
4.9166 |
| H10 |
2.1715 |
2.8173 |
1.0861 |
4.2395 |
2.5132 |
3.0599 |
2.5993 |
3.1310 |
1.7520 |
| 1.7522 |
4.9166 |
4.4607 |
4.7925 |
| H11 |
2.1715 |
2.8173 |
1.0861 |
4.2395 |
3.0599 |
2.5132 |
3.1310 |
2.5993 |
1.7520 |
1.7522 |
| 4.9166 |
4.7925 |
4.4607 |
| H12 |
3.4940 |
2.1723 |
4.7169 |
1.0852 |
3.7688 |
3.7688 |
2.4879 |
2.4879 |
5.6140 |
4.9166 |
4.9166 |
| 1.7520 |
1.7520 |
| H13 |
2.8173 |
2.1715 |
4.2395 |
1.0861 |
2.5993 |
3.1310 |
2.5132 |
3.0599 |
4.9166 |
4.4607 |
4.7925 |
1.7520 |
| 1.7522 |
| H14 |
2.8173 |
2.1715 |
4.2395 |
1.0861 |
3.1310 |
2.5993 |
3.0599 |
2.5132 |
4.9166 |
4.7925 |
4.4607 |
1.7520 |
1.7522 |
|
Maximum atom distance is 5.6140Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
113.146 |
|
C2 |
C1 |
C3 |
113.146 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.292 |
|
C1 |
C2 |
H8 |
109.292 |
|
C1 |
C3 |
H9 |
111.385 |
|
C1 |
C3 |
H11 |
111.271 |
|
C1 |
C3 |
H12 |
30.813 |
|
C2 |
C1 |
H5 |
109.292 |
|
C2 |
C1 |
H6 |
109.292 |
|
C2 |
C4 |
H10 |
17.223 |
|
C2 |
C4 |
H13 |
111.271 |
|
C2 |
C4 |
H14 |
111.271 |
|
C3 |
C1 |
H5 |
109.384 |
|
C3 |
C1 |
H6 |
109.384 |
|
C4 |
C2 |
H7 |
109.384 |
|
C4 |
C2 |
H8 |
109.384 |
|
H5 |
C1 |
H6 |
106.098 |
|
H7 |
C2 |
H8 |
106.098 |
|
H9 |
C3 |
H11 |
107.587 |
|
H9 |
C3 |
H12 |
142.198 |
|
H10 |
C4 |
H13 |
94.639 |
|
H10 |
C4 |
H14 |
114.474 |
|
H11 |
C3 |
H12 |
94.162 |
|
H13 |
C4 |
H14 |
107.544 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.