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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
HF/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7195 |
-0.2482 |
-0.2874 |
|
-1.7211 |
-0.1637 |
0.3344 |
| C2 |
0.5370 |
0.5220 |
0.3007 |
|
-0.5345 |
0.4301 |
-0.4250 |
| C3 |
-0.7231 |
-0.2930 |
0.3337 |
|
0.7232 |
-0.3695 |
-0.2460 |
| C4 |
-1.8463 |
0.0165 |
-0.2757 |
|
1.8455 |
0.0818 |
0.2694 |
| H5 |
-0.6770 |
-1.2065 |
0.9047 |
|
0.6761 |
-1.3976 |
-0.5675 |
| H6 |
1.5243 |
-0.5308 |
-1.3150 |
|
-1.5300 |
-0.1776 |
1.4008 |
| H7 |
2.6201 |
0.3541 |
-0.2673 |
|
-2.6198 |
0.4158 |
0.1592 |
| H8 |
1.9140 |
-1.1546 |
0.2753 |
|
-1.9166 |
-1.1826 |
0.0186 |
| H9 |
0.7844 |
0.8264 |
1.3138 |
|
-0.7779 |
0.4688 |
-1.4831 |
| H10 |
0.3674 |
1.4293 |
-0.2673 |
|
-0.3639 |
1.4512 |
-0.1044 |
| H11 |
-1.9443 |
0.9150 |
-0.8582 |
|
1.9444 |
1.0982 |
0.6061 |
| H12 |
-2.7116 |
-0.6162 |
-0.2140 |
|
2.7090 |
-0.5479 |
0.3731 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5289 |
2.5207 |
3.5757 |
2.8430 |
1.0834 |
1.0836 |
1.0845 |
2.1432 |
2.1547 |
3.8862 |
4.4470 |
| C2 |
1.5289 |
|
1.5010 |
2.5036 |
2.1968 |
2.1665 |
2.1657 |
2.1697 |
1.0864 |
1.0838 |
2.7666 |
3.4805 |
| C3 |
2.5207 |
1.5010 |
|
1.3149 |
1.0782 |
2.7974 |
3.4579 |
2.7748 |
2.1181 |
2.1253 |
2.0908 |
2.0877 |
| C4 |
3.5757 |
2.5036 |
1.3149 |
| 2.0631 |
3.5695 |
4.4792 |
3.9768 |
3.1786 |
2.6261 |
1.0753 |
1.0737 |
| H5 |
2.8430 |
2.1968 |
1.0782 |
2.0631 |
| 3.1983 |
3.8314 |
2.6668 |
2.5369 |
3.0679 |
3.0356 |
2.3957 |
| H6 |
1.0834 |
2.1665 |
2.7974 |
3.5695 |
3.1983 |
| 1.7554 |
1.7522 |
3.0496 |
2.5056 |
3.7855 |
4.3775 |
| H7 |
1.0836 |
2.1657 |
3.4579 |
4.4792 |
3.8314 |
1.7554 |
| 1.7519 |
2.4684 |
2.4961 |
4.6365 |
5.4195 |
| H8 |
1.0845 |
2.1697 |
2.7748 |
3.9768 |
2.6668 |
1.7522 |
1.7519 |
| 2.5057 |
3.0599 |
4.5226 |
4.6824 |
| H9 |
2.1432 |
1.0864 |
2.1181 |
3.1786 |
2.5369 |
3.0496 |
2.4684 |
2.5057 |
| 1.7428 |
3.4887 |
4.0789 |
| H10 |
2.1547 |
1.0838 |
2.1253 |
2.6261 |
3.0679 |
2.5056 |
2.4961 |
3.0599 |
1.7428 |
| 2.4408 |
3.6969 |
| H11 |
3.8862 |
2.7666 |
2.0908 |
1.0753 |
3.0356 |
3.7855 |
4.6365 |
4.5226 |
3.4887 |
2.4408 |
| 1.8299 |
| H12 |
4.4470 |
3.4805 |
2.0877 |
1.0737 |
2.3957 |
4.3775 |
5.4195 |
4.6824 |
4.0789 |
3.6969 |
1.8299 |
|
Maximum atom distance is 5.4195Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.596 |
|
C2 |
C3 |
C4 |
125.389 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
108.889 |
|
C1 |
C2 |
H10 |
109.945 |
|
C2 |
C1 |
H6 |
110.910 |
|
C2 |
C1 |
H7 |
110.836 |
|
C2 |
C1 |
H8 |
111.105 |
|
C2 |
C3 |
H5 |
115.832 |
|
C3 |
C2 |
H9 |
108.834 |
|
C3 |
C2 |
H10 |
109.555 |
|
C3 |
C4 |
H11 |
121.709 |
|
C3 |
C4 |
H12 |
121.538 |
|
C4 |
C3 |
H5 |
118.777 |
|
H6 |
C1 |
H7 |
108.199 |
|
H6 |
C1 |
H8 |
107.846 |
|
H7 |
C1 |
H8 |
107.813 |
|
H9 |
C2 |
H10 |
106.847 |
|
H11 |
C4 |
H12 |
116.753 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.