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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/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 |
|
0.5681 |
-0.5232 |
0.0000 |
| C2 |
0.4309 |
-0.6409 |
0.0000 |
|
-0.5681 |
0.5232 |
0.0000 |
| C3 |
0.4309 |
1.9228 |
0.0000 |
|
1.9659 |
0.1339 |
0.0000 |
| C4 |
-0.4309 |
-1.9228 |
0.0000 |
|
-1.9659 |
-0.1339 |
0.0000 |
| H5 |
-1.0813 |
0.6337 |
0.8825 |
|
0.4622 |
-1.1650 |
0.8825 |
| H6 |
-1.0813 |
0.6337 |
-0.8825 |
|
0.4622 |
-1.1650 |
-0.8825 |
| H7 |
1.0813 |
-0.6337 |
0.8825 |
|
-0.4622 |
1.1650 |
0.8825 |
| H8 |
1.0813 |
-0.6337 |
-0.8825 |
|
-0.4622 |
1.1650 |
-0.8825 |
| H9 |
-0.1950 |
2.8199 |
0.0000 |
|
2.7576 |
-0.6210 |
0.0000 |
| H10 |
1.0723 |
1.9511 |
0.8864 |
|
2.0913 |
0.7636 |
0.8864 |
| H11 |
1.0723 |
1.9511 |
-0.8864 |
|
2.0913 |
0.7636 |
-0.8864 |
| H12 |
0.1950 |
-2.8199 |
0.0000 |
|
-2.7576 |
0.6210 |
0.0000 |
| H13 |
-1.0723 |
-1.9511 |
0.8864 |
|
-2.0913 |
-0.7636 |
0.8864 |
| H14 |
-1.0723 |
-1.9511 |
-0.8864 |
|
-2.0913 |
-0.7636 |
-0.8864 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5446 |
1.5446 |
2.5637 |
1.0963 |
1.0963 |
2.1657 |
2.1657 |
2.1917 |
2.1822 |
2.1822 |
3.5170 |
2.8135 |
2.8135 |
| C2 |
1.5446 |
| 2.5637 |
1.5446 |
2.1657 |
2.1657 |
1.0963 |
1.0963 |
3.5170 |
2.8135 |
2.8135 |
2.1917 |
2.1822 |
2.1822 |
| C3 |
1.5446 |
2.5637 |
| 3.9410 |
2.1742 |
2.1742 |
2.7817 |
2.7817 |
1.0939 |
1.0945 |
1.0945 |
4.7486 |
4.2489 |
4.2489 |
| C4 |
2.5637 |
1.5446 |
3.9410 |
| 2.7817 |
2.7817 |
2.1742 |
2.1742 |
4.7486 |
4.2489 |
4.2489 |
1.0939 |
1.0945 |
1.0945 |
| H5 |
1.0963 |
2.1657 |
2.1742 |
2.7817 |
| 1.7649 |
2.5066 |
3.0656 |
2.5187 |
2.5246 |
3.0826 |
3.7862 |
2.5849 |
3.1322 |
| H6 |
1.0963 |
2.1657 |
2.1742 |
2.7817 |
1.7649 |
| 3.0656 |
2.5066 |
2.5187 |
3.0826 |
2.5246 |
3.7862 |
3.1322 |
2.5849 |
| H7 |
2.1657 |
1.0963 |
2.7817 |
2.1742 |
2.5066 |
3.0656 |
| 1.7649 |
3.7862 |
2.5849 |
3.1322 |
2.5187 |
2.5246 |
3.0826 |
| H8 |
2.1657 |
1.0963 |
2.7817 |
2.1742 |
3.0656 |
2.5066 |
1.7649 |
| 3.7862 |
3.1322 |
2.5849 |
2.5187 |
3.0826 |
2.5246 |
| H9 |
2.1917 |
3.5170 |
1.0939 |
4.7486 |
2.5187 |
2.5187 |
3.7862 |
3.7862 |
| 1.7739 |
1.7739 |
5.6533 |
4.9314 |
4.9314 |
| H10 |
2.1822 |
2.8135 |
1.0945 |
4.2489 |
2.5246 |
3.0826 |
2.5849 |
3.1322 |
1.7739 |
| 1.7728 |
4.9314 |
4.4528 |
4.7927 |
| H11 |
2.1822 |
2.8135 |
1.0945 |
4.2489 |
3.0826 |
2.5246 |
3.1322 |
2.5849 |
1.7739 |
1.7728 |
| 4.9314 |
4.7927 |
4.4528 |
| H12 |
3.5170 |
2.1917 |
4.7486 |
1.0939 |
3.7862 |
3.7862 |
2.5187 |
2.5187 |
5.6533 |
4.9314 |
4.9314 |
| 1.7739 |
1.7739 |
| H13 |
2.8135 |
2.1822 |
4.2489 |
1.0945 |
2.5849 |
3.1322 |
2.5246 |
3.0826 |
4.9314 |
4.4528 |
4.7927 |
1.7739 |
| 1.7728 |
| H14 |
2.8135 |
2.1822 |
4.2489 |
1.0945 |
3.1322 |
2.5849 |
3.0826 |
2.5246 |
4.9314 |
4.7927 |
4.4528 |
1.7739 |
1.7728 |
|
Maximum atom distance is 5.6533Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.178 |
|
C2 |
C1 |
C3 |
112.178 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.998 |
|
C1 |
C2 |
H8 |
108.998 |
|
C1 |
C3 |
H9 |
111.187 |
|
C1 |
C3 |
H11 |
110.393 |
|
C1 |
C3 |
H12 |
31.064 |
|
C2 |
C1 |
H5 |
108.998 |
|
C2 |
C1 |
H6 |
108.998 |
|
C2 |
C4 |
H10 |
17.435 |
|
C2 |
C4 |
H13 |
110.393 |
|
C2 |
C4 |
H14 |
110.393 |
|
C3 |
C1 |
H5 |
109.661 |
|
C3 |
C1 |
H6 |
109.661 |
|
C4 |
C2 |
H7 |
109.661 |
|
C4 |
C2 |
H8 |
109.661 |
|
H5 |
C1 |
H6 |
107.214 |
|
H7 |
C2 |
H8 |
107.214 |
|
H9 |
C3 |
H11 |
108.307 |
|
H9 |
C3 |
H12 |
142.251 |
|
H10 |
C4 |
H13 |
93.555 |
|
H10 |
C4 |
H14 |
113.572 |
|
H11 |
C3 |
H12 |
93.151 |
|
H13 |
C4 |
H14 |
108.161 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.