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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
B2PLYP=FULL/3-21G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4309 |
0.6409 |
0.0000 |
|
0.5680 |
-0.5232 |
0.0000 |
| C2 |
0.4309 |
-0.6409 |
0.0000 |
|
-0.5680 |
0.5232 |
0.0000 |
| C3 |
0.4309 |
1.9227 |
0.0000 |
|
1.9658 |
0.1339 |
0.0000 |
| C4 |
-0.4309 |
-1.9227 |
0.0000 |
|
-1.9658 |
-0.1339 |
0.0000 |
| H5 |
-1.0812 |
0.6337 |
0.8824 |
|
0.4621 |
-1.1649 |
0.8824 |
| H6 |
-1.0812 |
0.6337 |
-0.8824 |
|
0.4621 |
-1.1649 |
-0.8824 |
| H7 |
1.0812 |
-0.6337 |
0.8824 |
|
-0.4621 |
1.1649 |
0.8824 |
| H8 |
1.0812 |
-0.6337 |
-0.8824 |
|
-0.4621 |
1.1649 |
-0.8824 |
| H9 |
-0.1950 |
2.8198 |
0.0000 |
|
2.7575 |
-0.6209 |
0.0000 |
| H10 |
1.0723 |
1.9510 |
0.8863 |
|
2.0912 |
0.7636 |
0.8863 |
| H11 |
1.0723 |
1.9510 |
-0.8863 |
|
2.0912 |
0.7636 |
-0.8863 |
| H12 |
0.1950 |
-2.8198 |
0.0000 |
|
-2.7575 |
0.6209 |
0.0000 |
| H13 |
-1.0723 |
-1.9510 |
0.8863 |
|
-2.0912 |
-0.7636 |
0.8863 |
| H14 |
-1.0723 |
-1.9510 |
-0.8863 |
|
-2.0912 |
-0.7636 |
-0.8863 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5445 |
1.5445 |
2.5636 |
1.0962 |
1.0962 |
2.1656 |
2.1656 |
2.1916 |
2.1821 |
2.1821 |
3.5168 |
2.8134 |
2.8134 |
| C2 |
1.5445 |
| 2.5636 |
1.5445 |
2.1656 |
2.1656 |
1.0962 |
1.0962 |
3.5168 |
2.8134 |
2.8134 |
2.1916 |
2.1821 |
2.1821 |
| C3 |
1.5445 |
2.5636 |
| 3.9407 |
2.1741 |
2.1741 |
2.7815 |
2.7815 |
1.0938 |
1.0945 |
1.0945 |
4.7483 |
4.2486 |
4.2486 |
| C4 |
2.5636 |
1.5445 |
3.9407 |
| 2.7815 |
2.7815 |
2.1741 |
2.1741 |
4.7483 |
4.2486 |
4.2486 |
1.0938 |
1.0945 |
1.0945 |
| H5 |
1.0962 |
2.1656 |
2.1741 |
2.7815 |
| 1.7649 |
2.5065 |
3.0655 |
2.5186 |
2.5245 |
3.0825 |
3.7860 |
2.5847 |
3.1320 |
| H6 |
1.0962 |
2.1656 |
2.1741 |
2.7815 |
1.7649 |
| 3.0655 |
2.5065 |
2.5186 |
3.0825 |
2.5245 |
3.7860 |
3.1320 |
2.5847 |
| H7 |
2.1656 |
1.0962 |
2.7815 |
2.1741 |
2.5065 |
3.0655 |
| 1.7649 |
3.7860 |
2.5847 |
3.1320 |
2.5186 |
2.5245 |
3.0825 |
| H8 |
2.1656 |
1.0962 |
2.7815 |
2.1741 |
3.0655 |
2.5065 |
1.7649 |
| 3.7860 |
3.1320 |
2.5847 |
2.5186 |
3.0825 |
2.5245 |
| H9 |
2.1916 |
3.5168 |
1.0938 |
4.7483 |
2.5186 |
2.5186 |
3.7860 |
3.7860 |
| 1.7738 |
1.7738 |
5.6530 |
4.9311 |
4.9311 |
| H10 |
2.1821 |
2.8134 |
1.0945 |
4.2486 |
2.5245 |
3.0825 |
2.5847 |
3.1320 |
1.7738 |
| 1.7727 |
4.9311 |
4.4525 |
4.7924 |
| H11 |
2.1821 |
2.8134 |
1.0945 |
4.2486 |
3.0825 |
2.5245 |
3.1320 |
2.5847 |
1.7738 |
1.7727 |
| 4.9311 |
4.7924 |
4.4525 |
| H12 |
3.5168 |
2.1916 |
4.7483 |
1.0938 |
3.7860 |
3.7860 |
2.5186 |
2.5186 |
5.6530 |
4.9311 |
4.9311 |
| 1.7738 |
1.7738 |
| H13 |
2.8134 |
2.1821 |
4.2486 |
1.0945 |
2.5847 |
3.1320 |
2.5245 |
3.0825 |
4.9311 |
4.4525 |
4.7924 |
1.7738 |
| 1.7727 |
| H14 |
2.8134 |
2.1821 |
4.2486 |
1.0945 |
3.1320 |
2.5847 |
3.0825 |
2.5245 |
4.9311 |
4.7924 |
4.4525 |
1.7738 |
1.7727 |
|
Maximum atom distance is 5.6530Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.176 |
|
C2 |
C1 |
C3 |
112.176 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.999 |
|
C1 |
C2 |
H8 |
108.999 |
|
C1 |
C3 |
H9 |
111.189 |
|
C1 |
C3 |
H11 |
110.394 |
|
C1 |
C3 |
H12 |
31.064 |
|
C2 |
C1 |
H5 |
108.999 |
|
C2 |
C1 |
H6 |
108.999 |
|
C2 |
C4 |
H10 |
17.435 |
|
C2 |
C4 |
H13 |
110.394 |
|
C2 |
C4 |
H14 |
110.394 |
|
C3 |
C1 |
H5 |
109.662 |
|
C3 |
C1 |
H6 |
109.662 |
|
C4 |
C2 |
H7 |
109.662 |
|
C4 |
C2 |
H8 |
109.662 |
|
H5 |
C1 |
H6 |
107.213 |
|
H7 |
C2 |
H8 |
107.213 |
|
H9 |
C3 |
H11 |
108.305 |
|
H9 |
C3 |
H12 |
142.254 |
|
H10 |
C4 |
H13 |
93.556 |
|
H10 |
C4 |
H14 |
113.573 |
|
H11 |
C3 |
H12 |
93.151 |
|
H13 |
C4 |
H14 |
108.160 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.