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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH2CHCH2CH3 (1-Butene)
1A C1
1910171554
InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3 INChIKey=VXNZUUAINFGPBY-UHFFFAOYSA-N
MP2=FULL/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7063 |
-0.2521 |
-0.3001 |
|
1.7070 |
-0.3357 |
-0.1962 |
| C2 |
0.5409 |
0.5243 |
0.3102 |
|
0.5407 |
0.5958 |
0.1284 |
| C3 |
-0.7139 |
-0.2909 |
0.3578 |
|
-0.7158 |
-0.1607 |
0.4289 |
| C4 |
-1.8429 |
0.0163 |
-0.2877 |
|
-1.8418 |
-0.0758 |
-0.2858 |
| H5 |
-0.6744 |
-1.2006 |
0.9484 |
|
-0.6804 |
-0.8335 |
1.2799 |
| H6 |
1.4758 |
-0.5439 |
-1.3226 |
|
1.4801 |
-0.9394 |
-1.0724 |
| H7 |
2.6154 |
0.3462 |
-0.3118 |
|
2.6172 |
0.2269 |
-0.3949 |
| H8 |
1.9083 |
-1.1583 |
0.2686 |
|
1.9051 |
-1.0123 |
0.6336 |
| H9 |
0.8106 |
0.8385 |
1.3211 |
|
0.8069 |
1.2169 |
0.9867 |
| H10 |
0.3591 |
1.4336 |
-0.2643 |
|
0.3627 |
1.2734 |
-0.7078 |
| H11 |
-1.9193 |
0.9122 |
-0.8882 |
|
-1.9140 |
0.5808 |
-1.1418 |
| H12 |
-2.7180 |
-0.6136 |
-0.2321 |
|
-2.7182 |
-0.6543 |
-0.0353 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5276 |
2.5083 |
3.5594 |
2.8507 |
1.0880 |
1.0883 |
1.0888 |
2.1494 |
2.1583 |
3.8531 |
4.4396 |
| C2 |
1.5276 |
|
1.4971 |
2.5097 |
2.2045 |
2.1636 |
2.1730 |
2.1686 |
1.0924 |
1.0909 |
2.7639 |
3.4942 |
| C3 |
2.5083 |
1.4971 |
|
1.3363 |
1.0854 |
2.7717 |
3.4552 |
2.7634 |
2.1278 |
2.1242 |
2.1101 |
2.1139 |
| C4 |
3.5594 |
2.5097 |
1.3363 |
| 2.0915 |
3.5212 |
4.4706 |
3.9700 |
3.2102 |
2.6188 |
1.0813 |
1.0796 |
| H5 |
2.8507 |
2.2045 |
1.0854 |
2.0915 |
| 3.1956 |
3.8475 |
2.6710 |
2.5499 |
3.0787 |
3.0638 |
2.4320 |
| H6 |
1.0880 |
2.1636 |
2.7717 |
3.5212 |
3.1956 |
| 1.7642 |
1.7596 |
3.0566 |
2.5056 |
3.7196 |
4.3338 |
| H7 |
1.0883 |
2.1730 |
3.4552 |
4.4706 |
3.8475 |
1.7642 |
| 1.7608 |
2.4831 |
2.5051 |
4.6060 |
5.4196 |
| H8 |
1.0888 |
2.1686 |
2.7634 |
3.9700 |
2.6710 |
1.7596 |
1.7608 |
| 2.5100 |
3.0664 |
4.5028 |
4.6851 |
| H9 |
2.1494 |
1.0924 |
2.1278 |
3.2102 |
2.5499 |
3.0566 |
2.4831 |
2.5100 |
| 1.7526 |
3.5127 |
4.1197 |
| H10 |
2.1583 |
1.0909 |
2.1242 |
2.6188 |
3.0787 |
2.5056 |
2.5051 |
3.0664 |
1.7526 |
| 2.4191 |
3.6960 |
| H11 |
3.8531 |
2.7639 |
2.1101 |
1.0813 |
3.0638 |
3.7196 |
4.6060 |
4.5028 |
3.5127 |
2.4191 |
| 1.8430 |
| H12 |
4.4396 |
3.4942 |
2.1139 |
1.0796 |
2.4320 |
4.3338 |
5.4196 |
4.6851 |
4.1197 |
3.6960 |
1.8430 |
|
Maximum atom distance is 5.4196Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.047 |
|
C2 |
C3 |
C4 |
124.588 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
109.121 |
|
C1 |
C2 |
H10 |
109.906 |
|
C2 |
C1 |
H6 |
110.498 |
|
C2 |
C1 |
H7 |
111.228 |
|
C2 |
C1 |
H8 |
110.849 |
|
C2 |
C3 |
H5 |
116.307 |
|
C3 |
C2 |
H9 |
109.517 |
|
C3 |
C2 |
H10 |
109.322 |
|
C3 |
C4 |
H11 |
121.222 |
|
C3 |
C4 |
H12 |
121.725 |
|
C4 |
C3 |
H5 |
119.094 |
|
H6 |
C1 |
H7 |
108.319 |
|
H6 |
C1 |
H8 |
107.872 |
|
H7 |
C1 |
H8 |
107.955 |
|
H9 |
C2 |
H10 |
106.785 |
|
H11 |
C4 |
H12 |
117.053 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.