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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
B97D3/6-311+G(3df,2p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7193 |
-0.2564 |
-0.2958 |
|
1.7200 |
-0.3365 |
-0.1938 |
| C2 |
0.5403 |
0.5294 |
0.3029 |
|
0.5401 |
0.5971 |
0.1255 |
| C3 |
-0.7206 |
-0.2826 |
0.3561 |
|
-0.7226 |
-0.1574 |
0.4232 |
| C4 |
-1.8528 |
0.0097 |
-0.2862 |
|
-1.8516 |
-0.0790 |
-0.2831 |
| H5 |
-0.6740 |
-1.1913 |
0.9602 |
|
-0.6800 |
-0.8330 |
1.2803 |
| H6 |
1.5053 |
-0.5489 |
-1.3289 |
|
1.5096 |
-0.9359 |
-1.0855 |
| H7 |
2.6353 |
0.3437 |
-0.2914 |
|
2.6371 |
0.2346 |
-0.3724 |
| H8 |
1.9138 |
-1.1708 |
0.2761 |
|
1.9105 |
-1.0277 |
0.6350 |
| H9 |
0.8081 |
0.8479 |
1.3209 |
|
0.8044 |
1.2165 |
0.9950 |
| H10 |
0.3649 |
1.4432 |
-0.2777 |
|
0.3687 |
1.2849 |
-0.7114 |
| H11 |
-1.9404 |
0.9022 |
-0.9032 |
|
-1.9351 |
0.5773 |
-1.1476 |
| H12 |
-2.7309 |
-0.6266 |
-0.2180 |
|
-2.7311 |
-0.6620 |
-0.0241 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5382 |
2.5257 |
3.5820 |
2.8600 |
1.0948 |
1.0950 |
1.0959 |
2.1595 |
2.1733 |
3.8865 |
4.4663 |
| C2 |
1.5382 |
|
1.5008 |
2.5188 |
2.2062 |
2.1810 |
2.1856 |
2.1858 |
1.0997 |
1.0967 |
2.7835 |
3.5083 |
| C3 |
2.5257 |
1.5008 |
|
1.3341 |
1.0922 |
2.8044 |
3.4748 |
2.7812 |
2.1321 |
2.1351 |
2.1160 |
2.1187 |
| C4 |
3.5820 |
2.5188 |
1.3341 |
| 2.0942 |
3.5603 |
4.5005 |
3.9870 |
3.2196 |
2.6407 |
1.0886 |
1.0865 |
| H5 |
2.8600 |
2.2062 |
1.0922 |
2.0942 |
| 3.2252 |
3.8567 |
2.6767 |
2.5466 |
3.0907 |
3.0756 |
2.4368 |
| H6 |
1.0948 |
2.1810 |
2.8044 |
3.5603 |
3.2252 |
| 1.7748 |
1.7690 |
3.0755 |
2.5247 |
3.7630 |
4.3801 |
| H7 |
1.0950 |
2.1856 |
3.4748 |
4.5005 |
3.8567 |
1.7748 |
| 1.7709 |
2.4885 |
2.5227 |
4.6501 |
5.4537 |
| H8 |
1.0959 |
2.1858 |
2.7812 |
3.9870 |
2.6767 |
1.7690 |
1.7709 |
| 2.5277 |
3.0884 |
4.5324 |
4.7024 |
| H9 |
2.1595 |
1.0997 |
2.1321 |
3.2196 |
2.5466 |
3.0755 |
2.4885 |
2.5277 |
| 1.7624 |
3.5361 |
4.1312 |
| H10 |
2.1733 |
1.0967 |
2.1351 |
2.6407 |
3.0907 |
2.5247 |
2.5227 |
3.0884 |
1.7624 |
| 2.4492 |
3.7244 |
| H11 |
3.8865 |
2.7835 |
2.1160 |
1.0886 |
3.0756 |
3.7630 |
4.6501 |
4.5324 |
3.5361 |
2.4492 |
| 1.8525 |
| H12 |
4.4663 |
3.5083 |
2.1187 |
1.0865 |
2.4368 |
4.3801 |
5.4537 |
4.7024 |
4.1312 |
3.7244 |
1.8525 |
|
Maximum atom distance is 5.4537Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.419 |
|
C2 |
C3 |
C4 |
125.272 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
108.761 |
|
C1 |
C2 |
H10 |
110.008 |
|
C2 |
C1 |
H6 |
110.729 |
|
C2 |
C1 |
H7 |
111.081 |
|
C2 |
C1 |
H8 |
111.048 |
|
C2 |
C3 |
H5 |
115.713 |
|
C3 |
C2 |
H9 |
109.179 |
|
C3 |
C2 |
H10 |
109.583 |
|
C3 |
C4 |
H11 |
121.388 |
|
C3 |
C4 |
H12 |
121.823 |
|
C4 |
C3 |
H5 |
119.003 |
|
H6 |
C1 |
H7 |
108.280 |
|
H6 |
C1 |
H8 |
107.705 |
|
H7 |
C1 |
H8 |
107.863 |
|
H9 |
C2 |
H10 |
106.720 |
|
H11 |
C4 |
H12 |
116.788 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.