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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/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7046 |
-0.2617 |
-0.2998 |
|
-1.7064 |
-0.1450 |
0.3623 |
| C2 |
0.5439 |
0.5332 |
0.3044 |
|
-0.5413 |
0.4035 |
-0.4658 |
| C3 |
-0.7153 |
-0.2787 |
0.3695 |
|
0.7157 |
-0.3864 |
-0.2536 |
| C4 |
-1.8426 |
0.0087 |
-0.2928 |
|
1.8416 |
0.1018 |
0.2812 |
| H5 |
-0.6815 |
-1.1746 |
0.9906 |
|
0.6814 |
-1.4372 |
-0.5439 |
| H6 |
1.4680 |
-0.5680 |
-1.3212 |
|
-1.4742 |
-0.0970 |
1.4285 |
| H7 |
2.6212 |
0.3330 |
-0.3241 |
|
-2.6212 |
0.4258 |
0.1849 |
| H8 |
1.9062 |
-1.1641 |
0.2830 |
|
-1.9087 |
-1.1890 |
0.1096 |
| H9 |
0.8177 |
0.8609 |
1.3143 |
|
-0.8106 |
0.3795 |
-1.5284 |
| H10 |
0.3626 |
1.4380 |
-0.2846 |
|
-0.3593 |
1.4519 |
-0.2081 |
| H11 |
-1.9180 |
0.8901 |
-0.9230 |
|
1.9175 |
1.1419 |
0.5850 |
| H12 |
-2.7205 |
-0.6240 |
-0.2221 |
|
2.7179 |
-0.5201 |
0.4272 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5310 |
2.5108 |
3.5575 |
2.8622 |
1.0922 |
1.0928 |
1.0931 |
2.1569 |
2.1657 |
3.8521 |
4.4406 |
| C2 |
1.5310 |
|
1.4996 |
2.5154 |
2.2111 |
2.1700 |
2.1795 |
2.1765 |
1.0965 |
1.0948 |
2.7740 |
3.5033 |
| C3 |
2.5108 |
1.4996 |
|
1.3387 |
1.0907 |
2.7764 |
3.4622 |
2.7683 |
2.1310 |
2.1300 |
2.1174 |
2.1190 |
| C4 |
3.5575 |
2.5154 |
1.3387 |
| 2.0965 |
3.5143 |
4.4756 |
3.9699 |
3.2227 |
2.6279 |
1.0862 |
1.0845 |
| H5 |
2.8622 |
2.2111 |
1.0907 |
2.0965 |
| 3.2145 |
3.8612 |
2.6827 |
2.5486 |
3.0891 |
3.0748 |
2.4354 |
| H6 |
1.0922 |
2.1700 |
2.7764 |
3.5143 |
3.2145 |
| 1.7708 |
1.7666 |
3.0677 |
2.5141 |
3.7081 |
4.3307 |
| H7 |
1.0928 |
2.1795 |
3.4622 |
4.4756 |
3.8612 |
1.7708 |
| 1.7667 |
2.4931 |
2.5147 |
4.6123 |
5.4277 |
| H8 |
1.0931 |
2.1765 |
2.7683 |
3.9699 |
2.6827 |
1.7666 |
1.7667 |
| 2.5198 |
3.0783 |
4.5055 |
4.6855 |
| H9 |
2.1569 |
1.0965 |
2.1310 |
3.2227 |
2.5486 |
3.0677 |
2.4931 |
2.5198 |
| 1.7598 |
3.5342 |
4.1333 |
| H10 |
2.1657 |
1.0948 |
2.1300 |
2.6279 |
3.0891 |
2.5141 |
2.5147 |
3.0783 |
1.7598 |
| 2.4308 |
3.7097 |
| H11 |
3.8521 |
2.7740 |
2.1174 |
1.0862 |
3.0748 |
3.7081 |
4.6123 |
4.5055 |
3.5342 |
2.4308 |
| 1.8515 |
| H12 |
4.4406 |
3.5033 |
2.1190 |
1.0845 |
2.4354 |
4.3307 |
5.4277 |
4.6855 |
4.1333 |
3.7097 |
1.8515 |
|
Maximum atom distance is 5.4277Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.876 |
|
C2 |
C3 |
C4 |
124.707 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
109.232 |
|
C1 |
C2 |
H10 |
110.016 |
|
C2 |
C1 |
H6 |
110.515 |
|
C2 |
C1 |
H7 |
111.229 |
|
C2 |
C1 |
H8 |
110.976 |
|
C2 |
C3 |
H5 |
116.324 |
|
C3 |
C2 |
H9 |
109.357 |
|
C3 |
C2 |
H10 |
109.377 |
|
C3 |
C4 |
H11 |
121.315 |
|
C3 |
C4 |
H12 |
121.617 |
|
C4 |
C3 |
H5 |
118.956 |
|
H6 |
C1 |
H7 |
108.273 |
|
H6 |
C1 |
H8 |
107.877 |
|
H7 |
C1 |
H8 |
107.843 |
|
H9 |
C2 |
H10 |
106.850 |
|
H11 |
C4 |
H12 |
117.068 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.