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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
B2PLYP/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7253 |
-0.2446 |
-0.2960 |
|
1.7258 |
-0.3175 |
-0.2112 |
| C2 |
0.5406 |
0.5198 |
0.3103 |
|
0.5406 |
0.5840 |
0.1597 |
| C3 |
-0.7183 |
-0.3003 |
0.3392 |
|
-0.7202 |
-0.1962 |
0.4050 |
| C4 |
-1.8608 |
0.0206 |
-0.2789 |
|
-1.8597 |
-0.0540 |
-0.2819 |
| H5 |
-0.6687 |
-1.2297 |
0.9046 |
|
-0.6747 |
-0.9371 |
1.2018 |
| H6 |
1.5187 |
-0.5207 |
-1.3324 |
|
1.5226 |
-0.8646 |
-1.1346 |
| H7 |
2.6333 |
0.3627 |
-0.2788 |
|
2.6351 |
0.2706 |
-0.3557 |
| H8 |
1.9261 |
-1.1633 |
0.2614 |
|
1.9226 |
-1.0505 |
0.5756 |
| H9 |
0.7977 |
0.8191 |
1.3333 |
|
0.7945 |
1.1496 |
1.0641 |
| H10 |
0.3621 |
1.4407 |
-0.2534 |
|
0.3661 |
1.3173 |
-0.6336 |
| H11 |
-1.9554 |
0.9353 |
-0.8553 |
|
-1.9502 |
0.6699 |
-1.0854 |
| H12 |
-2.7348 |
-0.6176 |
-0.2266 |
|
-2.7353 |
-0.6531 |
-0.0618 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5347 |
2.5254 |
3.5959 |
2.8536 |
1.0923 |
1.0925 |
1.0932 |
2.1556 |
2.1680 |
3.9054 |
4.4762 |
| C2 |
1.5347 |
|
1.5028 |
2.5226 |
2.2083 |
2.1767 |
2.1797 |
2.1806 |
1.0964 |
1.0943 |
2.7859 |
3.5087 |
| C3 |
2.5254 |
1.5028 |
|
1.3381 |
1.0890 |
2.8012 |
3.4720 |
2.7827 |
2.1306 |
2.1329 |
2.1175 |
2.1183 |
| C4 |
3.5959 |
2.5226 |
1.3381 |
| 2.0941 |
3.5810 |
4.5072 |
4.0043 |
3.2101 |
2.6379 |
1.0853 |
1.0835 |
| H5 |
2.8536 |
2.2083 |
1.0890 |
2.0941 |
| 3.2081 |
3.8522 |
2.6742 |
2.5557 |
3.0877 |
3.0725 |
2.4338 |
| H6 |
1.0923 |
2.1767 |
2.8012 |
3.5810 |
3.2081 |
| 1.7700 |
1.7661 |
3.0694 |
2.5197 |
3.7970 |
4.3960 |
| H7 |
1.0925 |
2.1797 |
3.4720 |
4.5072 |
3.8522 |
1.7700 |
| 1.7665 |
2.4853 |
2.5142 |
4.6601 |
5.4572 |
| H8 |
1.0932 |
2.1806 |
2.7827 |
4.0043 |
2.6742 |
1.7661 |
1.7665 |
| 2.5203 |
3.0809 |
4.5516 |
4.7181 |
| H9 |
2.1556 |
1.0964 |
2.1306 |
3.2101 |
2.5557 |
3.0694 |
2.4853 |
2.5203 |
| 1.7589 |
3.5190 |
4.1202 |
| H10 |
2.1680 |
1.0943 |
2.1329 |
2.6379 |
3.0877 |
2.5197 |
2.5142 |
3.0809 |
1.7589 |
| 2.4471 |
3.7186 |
| H11 |
3.9054 |
2.7859 |
2.1175 |
1.0853 |
3.0725 |
3.7970 |
4.6601 |
4.5516 |
3.5190 |
2.4471 |
| 1.8478 |
| H12 |
4.4762 |
3.5087 |
2.1183 |
1.0835 |
2.4338 |
4.3960 |
5.4572 |
4.7181 |
4.1202 |
3.7186 |
1.8478 |
|
Maximum atom distance is 5.4572Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.481 |
|
C2 |
C3 |
C4 |
125.139 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
108.881 |
|
C1 |
C2 |
H10 |
109.972 |
|
C2 |
C1 |
H6 |
110.783 |
|
C2 |
C1 |
H7 |
111.008 |
|
C2 |
C1 |
H8 |
111.034 |
|
C2 |
C3 |
H5 |
115.951 |
|
C3 |
C2 |
H9 |
109.116 |
|
C3 |
C2 |
H10 |
109.415 |
|
C3 |
C4 |
H11 |
121.458 |
|
C3 |
C4 |
H12 |
121.683 |
|
C4 |
C3 |
H5 |
118.907 |
|
H6 |
C1 |
H7 |
108.221 |
|
H6 |
C1 |
H8 |
107.825 |
|
H7 |
C1 |
H8 |
107.838 |
|
H9 |
C2 |
H10 |
106.810 |
|
H11 |
C4 |
H12 |
116.858 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.