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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
PBE1PBE/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7021 |
-0.2821 |
-0.2913 |
|
1.7030 |
-0.3625 |
-0.1732 |
| C2 |
0.5427 |
0.5577 |
0.2834 |
|
0.5422 |
0.6201 |
0.0854 |
| C3 |
-0.7178 |
-0.2594 |
0.3827 |
|
-0.7199 |
-0.1181 |
0.4435 |
| C4 |
-1.8367 |
-0.0086 |
-0.2923 |
|
-1.8353 |
-0.1052 |
-0.2819 |
| H5 |
-0.6662 |
-1.1244 |
1.0450 |
|
-0.6726 |
-0.7150 |
1.3552 |
| H6 |
1.4518 |
-0.6273 |
-1.3003 |
|
1.4568 |
-1.0223 |
-1.0122 |
| H7 |
2.6255 |
0.3062 |
-0.3391 |
|
2.6275 |
0.1770 |
-0.4087 |
| H8 |
1.8866 |
-1.1625 |
0.3362 |
|
1.8834 |
-0.9853 |
0.7113 |
| H9 |
0.8250 |
0.9232 |
1.2814 |
|
0.8204 |
1.2956 |
0.9074 |
| H10 |
0.3651 |
1.4337 |
-0.3531 |
|
0.3688 |
1.2360 |
-0.8062 |
| H11 |
-1.9139 |
0.8445 |
-0.9626 |
|
-1.9082 |
0.4779 |
-1.1971 |
| H12 |
-2.7161 |
-0.6391 |
-0.2019 |
|
-2.7161 |
-0.6703 |
0.0080 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5427 |
2.5121 |
3.5493 |
2.8467 |
1.0953 |
1.0960 |
1.0967 |
2.1670 |
2.1762 |
3.8465 |
4.4335 |
| C2 |
1.5427 |
|
1.5054 |
2.5126 |
2.2070 |
2.1768 |
2.1884 |
2.1835 |
1.0997 |
1.0973 |
2.7694 |
3.5053 |
| C3 |
2.5121 |
1.5054 |
|
1.3305 |
1.0907 |
2.7703 |
3.4668 |
2.7569 |
2.1416 |
2.1402 |
2.1116 |
2.1164 |
| C4 |
3.5493 |
2.5126 |
1.3305 |
| 2.0985 |
3.4946 |
4.4735 |
3.9483 |
3.2295 |
2.6328 |
1.0876 |
1.0859 |
| H5 |
2.8467 |
2.2070 |
1.0907 |
2.0985 |
| 3.1989 |
3.8468 |
2.6496 |
2.5441 |
3.0922 |
3.0763 |
2.4480 |
| H6 |
1.0953 |
2.1768 |
2.7703 |
3.4946 |
3.1989 |
| 1.7813 |
1.7758 |
3.0760 |
2.5151 |
3.6889 |
4.3102 |
| H7 |
1.0960 |
2.1884 |
3.4668 |
4.4735 |
3.8468 |
1.7813 |
| 1.7774 |
2.4998 |
2.5261 |
4.6135 |
5.4264 |
| H8 |
1.0967 |
2.1835 |
2.7569 |
3.9483 |
2.6496 |
1.7758 |
1.7774 |
| 2.5240 |
3.0871 |
4.4898 |
4.6635 |
| H9 |
2.1670 |
1.0997 |
2.1416 |
3.2295 |
2.5441 |
3.0760 |
2.4998 |
2.5240 |
| 1.7730 |
3.5416 |
4.1449 |
| H10 |
2.1762 |
1.0973 |
2.1402 |
2.6328 |
3.0922 |
2.5151 |
2.5261 |
3.0871 |
1.7730 |
| 2.4315 |
3.7166 |
| H11 |
3.8465 |
2.7694 |
2.1116 |
1.0876 |
3.0763 |
3.6889 |
4.6135 |
4.4898 |
3.5416 |
2.4315 |
| 1.8502 |
| H12 |
4.4335 |
3.5053 |
2.1164 |
1.0859 |
2.4480 |
4.3102 |
5.4264 |
4.6635 |
4.1449 |
3.7166 |
1.8502 |
|
Maximum atom distance is 5.4264Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.002 |
|
C2 |
C3 |
C4 |
124.635 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
109.033 |
|
C1 |
C2 |
H10 |
109.886 |
|
C2 |
C1 |
H6 |
110.056 |
|
C2 |
C1 |
H7 |
110.930 |
|
C2 |
C1 |
H8 |
110.502 |
|
C2 |
C3 |
H5 |
115.521 |
|
C3 |
C2 |
H9 |
109.606 |
|
C3 |
C2 |
H10 |
109.635 |
|
C3 |
C4 |
H11 |
121.342 |
|
C3 |
C4 |
H12 |
121.960 |
|
C4 |
C3 |
H5 |
119.826 |
|
H6 |
C1 |
H7 |
108.757 |
|
H6 |
C1 |
H8 |
108.214 |
|
H7 |
C1 |
H8 |
108.310 |
|
H9 |
C2 |
H10 |
107.611 |
|
H11 |
C4 |
H12 |
116.698 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.