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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
PBEPBE/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7165 |
-0.2803 |
-0.2953 |
|
1.7175 |
-0.3625 |
-0.1765 |
| C2 |
0.5458 |
0.5571 |
0.2892 |
|
0.5453 |
0.6218 |
0.0893 |
| C3 |
-0.7226 |
-0.2644 |
0.3825 |
|
-0.7247 |
-0.1217 |
0.4453 |
| C4 |
-1.8521 |
-0.0060 |
-0.2938 |
|
-1.8507 |
-0.1040 |
-0.2839 |
| H5 |
-0.6687 |
-1.1437 |
1.0403 |
|
-0.6752 |
-0.7309 |
1.3592 |
| H6 |
1.4694 |
-0.6148 |
-1.3174 |
|
1.4746 |
-1.0191 |
-1.0294 |
| H7 |
2.6461 |
0.3145 |
-0.3307 |
|
2.6481 |
0.1865 |
-0.4039 |
| H8 |
1.8997 |
-1.1752 |
0.3263 |
|
1.8964 |
-0.9986 |
0.7091 |
| H9 |
0.8302 |
0.9171 |
1.2986 |
|
0.8256 |
1.2981 |
0.9220 |
| H10 |
0.3656 |
1.4452 |
-0.3444 |
|
0.3693 |
1.2474 |
-0.8053 |
| H11 |
-1.9299 |
0.8602 |
-0.9607 |
|
-1.9242 |
0.4898 |
-1.2021 |
| H12 |
-2.7383 |
-0.6419 |
-0.2076 |
|
-2.7383 |
-0.6748 |
0.0053 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5536 |
2.5316 |
3.5791 |
2.8669 |
1.1034 |
1.1042 |
1.1049 |
2.1817 |
2.1920 |
3.8781 |
4.4703 |
| C2 |
1.5536 |
|
1.5141 |
2.5311 |
2.2208 |
2.1926 |
2.2033 |
2.1989 |
1.1087 |
1.1057 |
2.7898 |
3.5312 |
| C3 |
2.5316 |
1.5141 |
|
1.3416 |
1.0994 |
2.7959 |
3.4917 |
2.7765 |
2.1555 |
2.1530 |
2.1275 |
2.1340 |
| C4 |
3.5791 |
2.5311 |
1.3416 |
| 2.1153 |
3.5285 |
4.5097 |
3.9783 |
3.2530 |
2.6508 |
1.0959 |
1.0942 |
| H5 |
2.8669 |
2.2208 |
1.0994 |
2.1153 |
| 3.2265 |
3.8722 |
2.6660 |
2.5613 |
3.1128 |
3.1000 |
2.4682 |
| H6 |
1.1034 |
2.1926 |
2.7959 |
3.5285 |
3.2265 |
| 1.7949 |
1.7891 |
3.0981 |
2.5316 |
3.7227 |
4.3517 |
| H7 |
1.1042 |
2.2033 |
3.4917 |
4.5097 |
3.8722 |
1.7949 |
| 1.7911 |
2.5130 |
2.5455 |
4.6513 |
5.4701 |
| H8 |
1.1049 |
2.1989 |
2.7765 |
3.9783 |
2.6660 |
1.7891 |
1.7911 |
| 2.5430 |
3.1096 |
4.5238 |
4.6990 |
| H9 |
2.1817 |
1.1087 |
2.1555 |
3.2530 |
2.5613 |
3.0981 |
2.5130 |
2.5430 |
| 1.7872 |
3.5673 |
4.1753 |
| H10 |
2.1920 |
1.1057 |
2.1530 |
2.6508 |
3.1128 |
2.5316 |
2.5455 |
3.1096 |
1.7872 |
| 2.4478 |
3.7428 |
| H11 |
3.8781 |
2.7898 |
2.1275 |
1.0959 |
3.1000 |
3.7227 |
4.6513 |
4.5238 |
3.5673 |
2.4478 |
| 1.8646 |
| H12 |
4.4703 |
3.5312 |
2.1340 |
1.0942 |
2.4682 |
4.3517 |
5.4701 |
4.6990 |
4.1753 |
3.7428 |
1.8646 |
|
Maximum atom distance is 5.4701Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.223 |
|
C2 |
C3 |
C4 |
124.730 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
108.918 |
|
C1 |
C2 |
H10 |
109.885 |
|
C2 |
C1 |
H6 |
110.069 |
|
C2 |
C1 |
H7 |
110.863 |
|
C2 |
C1 |
H8 |
110.476 |
|
C2 |
C3 |
H5 |
115.452 |
|
C3 |
C2 |
H9 |
109.572 |
|
C3 |
C2 |
H10 |
109.548 |
|
C3 |
C4 |
H11 |
121.251 |
|
C3 |
C4 |
H12 |
122.024 |
|
C4 |
C3 |
H5 |
119.796 |
|
H6 |
C1 |
H7 |
108.795 |
|
H6 |
C1 |
H8 |
108.222 |
|
H7 |
C1 |
H8 |
108.345 |
|
H9 |
C2 |
H10 |
107.621 |
|
H11 |
C4 |
H12 |
116.724 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.