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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
HSEh1PBE/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7154 |
-0.2432 |
-0.2921 |
|
1.7159 |
-0.3131 |
-0.2109 |
| C2 |
0.5360 |
0.5173 |
0.3061 |
|
0.5360 |
0.5789 |
0.1620 |
| C3 |
-0.7151 |
-0.2966 |
0.3339 |
|
-0.7170 |
-0.1978 |
0.3970 |
| C4 |
-1.8487 |
0.0191 |
-0.2752 |
|
-1.8476 |
-0.0517 |
-0.2783 |
| H5 |
-0.6623 |
-1.2270 |
0.8967 |
|
-0.6683 |
-0.9482 |
1.1842 |
| H6 |
1.5163 |
-0.5175 |
-1.3295 |
|
1.5202 |
-0.8496 |
-1.1409 |
| H7 |
2.6252 |
0.3591 |
-0.2685 |
|
2.6270 |
0.2732 |
-0.3422 |
| H8 |
1.9116 |
-1.1640 |
0.2618 |
|
1.9080 |
-1.0568 |
0.5658 |
| H9 |
0.7907 |
0.8169 |
1.3292 |
|
0.7874 |
1.1359 |
1.0718 |
| H10 |
0.3583 |
1.4388 |
-0.2545 |
|
0.3625 |
1.3213 |
-0.6213 |
| H11 |
-1.9451 |
0.9343 |
-0.8502 |
|
-1.9398 |
0.6809 |
-1.0735 |
| H12 |
-2.7209 |
-0.6205 |
-0.2215 |
|
-2.7214 |
-0.6538 |
-0.0625 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5254 |
2.5104 |
3.5738 |
2.8345 |
1.0914 |
1.0914 |
1.0924 |
2.1464 |
2.1615 |
3.8854 |
4.4529 |
| C2 |
1.5254 |
|
1.4928 |
2.5046 |
2.1971 |
2.1695 |
2.1726 |
2.1728 |
1.0960 |
1.0932 |
2.7689 |
3.4901 |
| C3 |
2.5104 |
1.4928 |
|
1.3250 |
1.0887 |
2.7919 |
3.4569 |
2.7671 |
2.1207 |
2.1236 |
2.1047 |
2.1064 |
| C4 |
3.5738 |
2.5046 |
1.3250 |
| 2.0817 |
3.5669 |
4.4868 |
3.9784 |
3.1901 |
2.6243 |
1.0851 |
1.0829 |
| H5 |
2.8345 |
2.1971 |
1.0887 |
2.0817 |
| 3.1946 |
3.8316 |
2.6518 |
2.5447 |
3.0779 |
3.0607 |
2.4200 |
| H6 |
1.0914 |
2.1695 |
2.7919 |
3.5669 |
3.1946 |
| 1.7674 |
1.7625 |
3.0619 |
2.5146 |
3.7839 |
4.3809 |
| H7 |
1.0914 |
2.1726 |
3.4569 |
4.4868 |
3.8316 |
1.7674 |
| 1.7636 |
2.4754 |
2.5109 |
4.6429 |
5.4354 |
| H8 |
1.0924 |
2.1728 |
2.7671 |
3.9784 |
2.6518 |
1.7625 |
1.7636 |
| 2.5139 |
3.0747 |
4.5291 |
4.6893 |
| H9 |
2.1464 |
1.0960 |
2.1207 |
3.1901 |
2.5447 |
3.0619 |
2.4754 |
2.5139 |
| 1.7554 |
3.4996 |
4.0990 |
| H10 |
2.1615 |
1.0932 |
2.1236 |
2.6243 |
3.0779 |
2.5146 |
2.5109 |
3.0747 |
1.7554 |
| 2.4321 |
3.7045 |
| H11 |
3.8854 |
2.7689 |
2.1047 |
1.0851 |
3.0607 |
3.7839 |
4.6429 |
4.5291 |
3.4996 |
2.4321 |
| 1.8478 |
| H12 |
4.4529 |
3.4901 |
2.1064 |
1.0829 |
2.4200 |
4.3809 |
5.4354 |
4.6893 |
4.0990 |
3.7045 |
1.8478 |
|
Maximum atom distance is 5.4354Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.549 |
|
C2 |
C3 |
C4 |
125.352 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
108.825 |
|
C1 |
C2 |
H10 |
110.170 |
|
C2 |
C1 |
H6 |
110.917 |
|
C2 |
C1 |
H7 |
111.161 |
|
C2 |
C1 |
H8 |
111.118 |
|
C2 |
C3 |
H5 |
115.781 |
|
C3 |
C2 |
H9 |
109.047 |
|
C3 |
C2 |
H10 |
109.444 |
|
C3 |
C4 |
H11 |
121.363 |
|
C3 |
C4 |
H12 |
121.709 |
|
C4 |
C3 |
H5 |
118.861 |
|
H6 |
C1 |
H7 |
108.139 |
|
H6 |
C1 |
H8 |
107.626 |
|
H7 |
C1 |
H8 |
107.729 |
|
H9 |
C2 |
H10 |
106.622 |
|
H11 |
C4 |
H12 |
116.927 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.