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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
M06-2X/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7166 |
-0.2508 |
-0.2934 |
|
-1.7184 |
-0.1581 |
0.3432 |
| C2 |
0.5399 |
0.5283 |
0.3039 |
|
-0.5371 |
0.4274 |
-0.4380 |
| C3 |
-0.7159 |
-0.2945 |
0.3438 |
|
0.7161 |
-0.3783 |
-0.2481 |
| C4 |
-1.8522 |
0.0157 |
-0.2785 |
|
1.8513 |
0.0865 |
0.2716 |
| H5 |
-0.6620 |
-1.2203 |
0.9191 |
|
0.6612 |
-1.4252 |
-0.5511 |
| H6 |
1.5012 |
-0.5439 |
-1.3249 |
|
-1.5075 |
-0.1610 |
1.4164 |
| H7 |
2.6304 |
0.3497 |
-0.2901 |
|
-2.6302 |
0.4211 |
0.1733 |
| H8 |
1.9113 |
-1.1629 |
0.2798 |
|
-1.9142 |
-1.1910 |
0.0379 |
| H9 |
0.7987 |
0.8425 |
1.3232 |
|
-0.7914 |
0.4540 |
-1.5054 |
| H10 |
0.3587 |
1.4409 |
-0.2748 |
|
-0.3549 |
1.4623 |
-0.1276 |
| H11 |
-1.9428 |
0.9275 |
-0.8643 |
|
1.9428 |
1.1228 |
0.5887 |
| H12 |
-2.7261 |
-0.6254 |
-0.2229 |
|
2.7233 |
-0.5476 |
0.3956 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5325 |
2.5150 |
3.5788 |
2.8404 |
1.0937 |
1.0935 |
1.0947 |
2.1567 |
2.1694 |
3.8866 |
4.4591 |
| C2 |
1.5325 |
|
1.5019 |
2.5148 |
2.2092 |
2.1741 |
2.1806 |
2.1776 |
1.0976 |
1.0957 |
2.7727 |
3.5036 |
| C3 |
2.5150 |
1.5019 |
|
1.3322 |
1.0913 |
2.7861 |
3.4662 |
2.7678 |
2.1321 |
2.1329 |
2.1115 |
2.1147 |
| C4 |
3.5788 |
2.5148 |
1.3322 |
| 2.0925 |
3.5572 |
4.4950 |
3.9831 |
3.2057 |
2.6305 |
1.0876 |
1.0852 |
| H5 |
2.8404 |
2.2092 |
1.0913 |
2.0925 |
| 3.1894 |
3.8428 |
2.6522 |
2.5597 |
3.0902 |
3.0715 |
2.4328 |
| H6 |
1.0937 |
2.1741 |
2.7861 |
3.5572 |
3.1894 |
| 1.7732 |
1.7681 |
3.0705 |
2.5194 |
3.7733 |
4.3694 |
| H7 |
1.0935 |
2.1806 |
3.4662 |
4.4950 |
3.8428 |
1.7732 |
| 1.7692 |
2.4901 |
2.5202 |
4.6451 |
5.4449 |
| H8 |
1.0947 |
2.1776 |
2.7678 |
3.9831 |
2.6522 |
1.7681 |
1.7692 |
| 2.5196 |
3.0819 |
4.5313 |
4.6955 |
| H9 |
2.1567 |
1.0976 |
2.1321 |
3.2057 |
2.5597 |
3.0705 |
2.4901 |
2.5196 |
| 1.7622 |
3.5083 |
4.1194 |
| H10 |
2.1694 |
1.0957 |
2.1329 |
2.6305 |
3.0902 |
2.5194 |
2.5202 |
3.0819 |
1.7622 |
| 2.4306 |
3.7132 |
| H11 |
3.8866 |
2.7727 |
2.1115 |
1.0876 |
3.0715 |
3.7733 |
4.6451 |
4.5313 |
3.5083 |
2.4306 |
| 1.8537 |
| H12 |
4.4591 |
3.5036 |
2.1147 |
1.0852 |
2.4328 |
4.3694 |
5.4449 |
4.6955 |
4.1194 |
3.7132 |
1.8537 |
|
Maximum atom distance is 5.4449Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.951 |
|
C2 |
C3 |
C4 |
124.973 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
109.051 |
|
C1 |
C2 |
H10 |
110.155 |
|
C2 |
C1 |
H6 |
110.645 |
|
C2 |
C1 |
H7 |
111.175 |
|
C2 |
C1 |
H8 |
110.861 |
|
C2 |
C3 |
H5 |
115.948 |
|
C3 |
C2 |
H9 |
109.228 |
|
C3 |
C2 |
H10 |
109.397 |
|
C3 |
C4 |
H11 |
121.190 |
|
C3 |
C4 |
H12 |
121.697 |
|
C4 |
C3 |
H5 |
119.070 |
|
H6 |
C1 |
H7 |
108.339 |
|
H6 |
C1 |
H8 |
107.793 |
|
H7 |
C1 |
H8 |
107.902 |
|
H9 |
C2 |
H10 |
106.924 |
|
H11 |
C4 |
H12 |
117.113 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.