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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
QCISD(T)=FULL/Def2TZVPP
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4233 |
0.6348 |
0.0000 |
|
0.6912 |
-0.3230 |
0.0000 |
| C2 |
0.4233 |
-0.6348 |
0.0000 |
|
-0.6912 |
0.3230 |
0.0000 |
| C3 |
0.4233 |
1.9042 |
0.0000 |
|
1.8189 |
0.7049 |
0.0000 |
| C4 |
-0.4233 |
-1.9042 |
0.0000 |
|
-1.8189 |
-0.7049 |
0.0000 |
| H5 |
-1.0782 |
0.6284 |
0.8757 |
|
0.7834 |
-0.9714 |
0.8757 |
| H6 |
-1.0782 |
0.6284 |
-0.8757 |
|
0.7834 |
-0.9714 |
-0.8757 |
| H7 |
1.0782 |
-0.6284 |
0.8757 |
|
-0.7834 |
0.9714 |
0.8757 |
| H8 |
1.0782 |
-0.6284 |
-0.8757 |
|
-0.7834 |
0.9714 |
-0.8757 |
| H9 |
-0.1974 |
2.8002 |
0.0000 |
|
2.7980 |
0.2260 |
0.0000 |
| H10 |
1.0658 |
1.9409 |
0.8812 |
|
1.7585 |
1.3456 |
0.8812 |
| H11 |
1.0658 |
1.9409 |
-0.8812 |
|
1.7585 |
1.3456 |
-0.8812 |
| H12 |
0.1974 |
-2.8002 |
0.0000 |
|
-2.7980 |
-0.2260 |
0.0000 |
| H13 |
-1.0658 |
-1.9409 |
0.8812 |
|
-1.7585 |
-1.3456 |
0.8812 |
| H14 |
-1.0658 |
-1.9409 |
-0.8812 |
|
-1.7585 |
-1.3456 |
-0.8812 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5259 |
1.5258 |
2.5390 |
1.0935 |
1.0935 |
2.1487 |
2.1487 |
2.1772 |
2.1679 |
2.1679 |
3.4906 |
2.7970 |
2.7970 |
| C2 |
1.5259 |
| 2.5390 |
1.5258 |
2.1487 |
2.1487 |
1.0935 |
1.0935 |
3.4906 |
2.7970 |
2.7970 |
2.1772 |
2.1679 |
2.1679 |
| C3 |
1.5258 |
2.5390 |
| 3.9014 |
2.1561 |
2.1561 |
2.7586 |
2.7586 |
1.0900 |
1.0911 |
1.0911 |
4.7098 |
4.2165 |
4.2165 |
| C4 |
2.5390 |
1.5258 |
3.9014 |
| 2.7586 |
2.7586 |
2.1561 |
2.1561 |
4.7098 |
4.2165 |
4.2165 |
1.0900 |
1.0911 |
1.0911 |
| H5 |
1.0935 |
2.1487 |
2.1561 |
2.7586 |
| 1.7514 |
2.4959 |
3.0491 |
2.5018 |
2.5138 |
3.0669 |
3.7615 |
2.5694 |
3.1126 |
| H6 |
1.0935 |
2.1487 |
2.1561 |
2.7586 |
1.7514 |
| 3.0491 |
2.4959 |
2.5018 |
3.0669 |
2.5138 |
3.7615 |
3.1126 |
2.5694 |
| H7 |
2.1487 |
1.0935 |
2.7586 |
2.1561 |
2.4959 |
3.0491 |
| 1.7514 |
3.7615 |
2.5694 |
3.1126 |
2.5018 |
2.5138 |
3.0669 |
| H8 |
2.1487 |
1.0935 |
2.7586 |
2.1561 |
3.0491 |
2.4959 |
1.7514 |
| 3.7615 |
3.1126 |
2.5694 |
2.5018 |
3.0669 |
2.5138 |
| H9 |
2.1772 |
3.4906 |
1.0900 |
4.7098 |
2.5018 |
2.5018 |
3.7615 |
3.7615 |
| 1.7636 |
1.7636 |
5.6142 |
4.8998 |
4.8998 |
| H10 |
2.1679 |
2.7970 |
1.0911 |
4.2165 |
2.5138 |
3.0669 |
2.5694 |
3.1126 |
1.7636 |
| 1.7623 |
4.8998 |
4.4286 |
4.7664 |
| H11 |
2.1679 |
2.7970 |
1.0911 |
4.2165 |
3.0669 |
2.5138 |
3.1126 |
2.5694 |
1.7636 |
1.7623 |
| 4.8998 |
4.7664 |
4.4286 |
| H12 |
3.4906 |
2.1772 |
4.7098 |
1.0900 |
3.7615 |
3.7615 |
2.5018 |
2.5018 |
5.6142 |
4.8998 |
4.8998 |
| 1.7636 |
1.7636 |
| H13 |
2.7970 |
2.1679 |
4.2165 |
1.0911 |
2.5694 |
3.1126 |
2.5138 |
3.0669 |
4.8998 |
4.4286 |
4.7664 |
1.7636 |
| 1.7623 |
| H14 |
2.7970 |
2.1679 |
4.2165 |
1.0911 |
3.1126 |
2.5694 |
3.0669 |
2.5138 |
4.8998 |
4.7664 |
4.4286 |
1.7636 |
1.7623 |
|
Maximum atom distance is 5.6142Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.602 |
|
C2 |
C1 |
C3 |
112.602 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.113 |
|
C1 |
C2 |
H8 |
109.113 |
|
C1 |
C3 |
H9 |
111.588 |
|
C1 |
C3 |
H11 |
110.776 |
|
C1 |
C3 |
H12 |
30.951 |
|
C2 |
C1 |
H5 |
109.113 |
|
C2 |
C1 |
H6 |
109.113 |
|
C2 |
C4 |
H10 |
17.325 |
|
C2 |
C4 |
H13 |
110.776 |
|
C2 |
C4 |
H14 |
110.776 |
|
C3 |
C1 |
H5 |
109.700 |
|
C3 |
C1 |
H6 |
109.700 |
|
C4 |
C2 |
H7 |
109.700 |
|
C4 |
C2 |
H8 |
109.700 |
|
H5 |
C1 |
H6 |
106.419 |
|
H7 |
C2 |
H8 |
106.419 |
|
H9 |
C3 |
H11 |
107.918 |
|
H9 |
C3 |
H12 |
142.538 |
|
H10 |
C4 |
H13 |
94.008 |
|
H10 |
C4 |
H14 |
114.042 |
|
H11 |
C3 |
H12 |
93.547 |
|
H13 |
C4 |
H14 |
107.714 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.