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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
BLYP/6-31+G**
Point group is C2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.4238 |
0.6469 |
0.0000 |
|
0.7025 |
-0.3234 |
0.0000 |
C2 |
0.4238 |
-0.6469 |
0.0000 |
|
-0.7025 |
0.3234 |
0.0000 |
C3 |
0.4238 |
1.9386 |
0.0000 |
|
1.8545 |
0.7061 |
0.0000 |
C4 |
-0.4238 |
-1.9386 |
0.0000 |
|
-1.8545 |
-0.7061 |
0.0000 |
H5 |
-1.0893 |
0.6435 |
0.8839 |
|
0.7976 |
-0.9821 |
0.8839 |
H6 |
-1.0893 |
0.6435 |
-0.8839 |
|
0.7976 |
-0.9821 |
-0.8839 |
H7 |
1.0893 |
-0.6435 |
0.8839 |
|
-0.7976 |
0.9821 |
0.8839 |
H8 |
1.0893 |
-0.6435 |
-0.8839 |
|
-0.7976 |
0.9821 |
-0.8839 |
H9 |
-0.2129 |
2.8390 |
0.0000 |
|
2.8393 |
0.2097 |
0.0000 |
H10 |
1.0744 |
1.9888 |
0.8903 |
|
1.8078 |
1.3570 |
0.8903 |
H11 |
1.0744 |
1.9888 |
-0.8903 |
|
1.8078 |
1.3570 |
-0.8903 |
H12 |
0.2129 |
-2.8390 |
0.0000 |
|
-2.8393 |
-0.2097 |
0.0000 |
H13 |
-1.0744 |
-1.9888 |
0.8903 |
|
-1.8078 |
-1.3570 |
0.8903 |
H14 |
-1.0744 |
-1.9888 |
-0.8903 |
|
-1.8078 |
-1.3570 |
-0.8903 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
C1 |
|
1.5467 |
1.5450 |
2.5855 |
1.1064 |
1.1064 |
2.1762 |
2.1762 |
2.2023 |
2.1996 |
2.1996 |
3.5436 |
2.8570 |
2.8570 |
C2 |
1.5467 |
| 2.5855 |
1.5450 |
2.1762 |
2.1762 |
1.1064 |
1.1064 |
3.5436 |
2.8570 |
2.8570 |
2.2023 |
2.1996 |
2.1996 |
C3 |
1.5450 |
2.5855 |
| 3.9688 |
2.1790 |
2.1790 |
2.8092 |
2.8092 |
1.1028 |
1.1038 |
1.1038 |
4.7823 |
4.2967 |
4.2967 |
C4 |
2.5855 |
1.5450 |
3.9688 |
| 2.8092 |
2.8092 |
2.1790 |
2.1790 |
4.7823 |
4.2967 |
4.2967 |
1.1028 |
1.1038 |
1.1038 |
H5 |
1.1064 |
2.1762 |
2.1790 |
2.8092 |
| 1.7678 |
2.5304 |
3.0867 |
2.5238 |
2.5478 |
3.1047 |
3.8217 |
2.6323 |
3.1744 |
H6 |
1.1064 |
2.1762 |
2.1790 |
2.8092 |
1.7678 |
| 3.0867 |
2.5304 |
2.5238 |
3.1047 |
2.5478 |
3.8217 |
3.1744 |
2.6323 |
H7 |
2.1762 |
1.1064 |
2.8092 |
2.1790 |
2.5304 |
3.0867 |
| 1.7678 |
3.8217 |
2.6323 |
3.1744 |
2.5238 |
2.5478 |
3.1047 |
H8 |
2.1762 |
1.1064 |
2.8092 |
2.1790 |
3.0867 |
2.5304 |
1.7678 |
| 3.8217 |
3.1744 |
2.6323 |
2.5238 |
3.1047 |
2.5478 |
H9 |
2.2023 |
3.5436 |
1.1028 |
4.7823 |
2.5238 |
2.5238 |
3.8217 |
3.8217 |
| 1.7812 |
1.7812 |
5.6940 |
4.9842 |
4.9842 |
H10 |
2.1996 |
2.8570 |
1.1038 |
4.2967 |
2.5478 |
3.1047 |
2.6323 |
3.1744 |
1.7812 |
| 1.7805 |
4.9842 |
4.5209 |
4.8589 |
H11 |
2.1996 |
2.8570 |
1.1038 |
4.2967 |
3.1047 |
2.5478 |
3.1744 |
2.6323 |
1.7812 |
1.7805 |
| 4.9842 |
4.8589 |
4.5209 |
H12 |
3.5436 |
2.2023 |
4.7823 |
1.1028 |
3.8217 |
3.8217 |
2.5238 |
2.5238 |
5.6940 |
4.9842 |
4.9842 |
| 1.7812 |
1.7812 |
H13 |
2.8570 |
2.1996 |
4.2967 |
1.1038 |
2.6323 |
3.1744 |
2.5478 |
3.1047 |
4.9842 |
4.5209 |
4.8589 |
1.7812 |
| 1.7805 |
H14 |
2.8570 |
2.1996 |
4.2967 |
1.1038 |
3.1744 |
2.6323 |
3.1047 |
2.5478 |
4.9842 |
4.8589 |
4.5209 |
1.7812 |
1.7805 |
|
Maximum atom distance is 5.6940Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
113.494 |
|
C2 |
C1 |
C3 |
113.494 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
109.092 |
|
C1 |
C2 |
H8 |
109.092 |
C1 |
C3 |
H9 |
111.462 |
|
C1 |
C3 |
H11 |
111.183 |
C1 |
C3 |
H12 |
30.745 |
|
C2 |
C1 |
H5 |
109.092 |
C2 |
C1 |
H6 |
109.092 |
|
C2 |
C4 |
H10 |
17.156 |
C2 |
C4 |
H13 |
111.183 |
|
C2 |
C4 |
H14 |
111.183 |
C3 |
C1 |
H5 |
109.422 |
|
C3 |
C1 |
H6 |
109.422 |
C4 |
C2 |
H7 |
109.422 |
|
C4 |
C2 |
H8 |
109.422 |
H5 |
C1 |
H6 |
106.048 |
|
H7 |
C2 |
H8 |
106.048 |
H9 |
C3 |
H11 |
107.651 |
|
H9 |
C3 |
H12 |
142.207 |
H10 |
C4 |
H13 |
94.585 |
|
H10 |
C4 |
H14 |
114.467 |
H11 |
C3 |
H12 |
94.093 |
|
H13 |
C4 |
H14 |
107.520 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.