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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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Geometry for CH2CHCH2CH3 (1-Butene)
1A C1
1910171554
InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3 INChIKey=VXNZUUAINFGPBY-UHFFFAOYSA-N
mPW1PW91/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7031 |
-0.2828 |
-0.2906 |
|
1.7040 |
-0.3635 |
-0.1709 |
| C2 |
0.5426 |
0.5577 |
0.2825 |
|
0.5421 |
0.6202 |
0.0818 |
| C3 |
-0.7189 |
-0.2579 |
0.3832 |
|
-0.7210 |
-0.1147 |
0.4440 |
| C4 |
-1.8367 |
-0.0094 |
-0.2929 |
|
-1.8354 |
-0.1073 |
-0.2816 |
| H5 |
-0.6694 |
-1.1187 |
1.0490 |
|
-0.6757 |
-0.7025 |
1.3600 |
| H6 |
1.4545 |
-0.6289 |
-1.2983 |
|
1.4595 |
-1.0274 |
-1.0055 |
| H7 |
2.6248 |
0.3060 |
-0.3384 |
|
2.6267 |
0.1754 |
-0.4089 |
| H8 |
1.8882 |
-1.1610 |
0.3374 |
|
1.8850 |
-0.9804 |
0.7160 |
| H9 |
0.8244 |
0.9242 |
1.2788 |
|
0.8198 |
1.2995 |
0.8991 |
| H10 |
0.3665 |
1.4319 |
-0.3545 |
|
0.3701 |
1.2303 |
-0.8121 |
| H11 |
-1.9141 |
0.8392 |
-0.9666 |
|
-1.9085 |
0.4664 |
-1.2011 |
| H12 |
-2.7156 |
-0.6382 |
-0.1996 |
|
-2.7155 |
-0.6687 |
0.0129 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5432 |
2.5141 |
3.5503 |
2.8499 |
1.0940 |
1.0948 |
1.0954 |
2.1662 |
2.1750 |
3.8471 |
4.4338 |
| C2 |
1.5432 |
|
1.5056 |
2.5127 |
2.2060 |
2.1768 |
2.1873 |
2.1834 |
1.0984 |
1.0959 |
2.7704 |
3.5040 |
| C3 |
2.5141 |
1.5056 |
|
1.3298 |
1.0893 |
2.7728 |
3.4668 |
2.7594 |
2.1404 |
2.1395 |
2.1105 |
2.1144 |
| C4 |
3.5503 |
2.5127 |
1.3298 |
| 2.0962 |
3.4967 |
4.4729 |
3.9495 |
3.2285 |
2.6334 |
1.0863 |
1.0847 |
| H5 |
2.8499 |
2.2060 |
1.0893 |
2.0962 |
| 3.2032 |
3.8479 |
2.6550 |
2.5411 |
3.0900 |
3.0733 |
2.4447 |
| H6 |
1.0940 |
2.1768 |
2.7728 |
3.4967 |
3.2032 |
| 1.7790 |
1.7738 |
3.0742 |
2.5142 |
3.6896 |
4.3124 |
| H7 |
1.0948 |
2.1873 |
3.4668 |
4.4729 |
3.8479 |
1.7790 |
| 1.7752 |
2.4979 |
2.5235 |
4.6131 |
5.4249 |
| H8 |
1.0954 |
2.1834 |
2.7594 |
3.9495 |
2.6550 |
1.7738 |
1.7752 |
| 2.5231 |
3.0850 |
4.4898 |
4.6643 |
| H9 |
2.1662 |
1.0984 |
2.1404 |
3.2285 |
2.5411 |
3.0742 |
2.4979 |
2.5231 |
| 1.7707 |
3.5424 |
4.1422 |
| H10 |
2.1750 |
1.0959 |
2.1395 |
2.6334 |
3.0900 |
2.5142 |
2.5235 |
3.0850 |
1.7707 |
| 2.4346 |
3.7159 |
| H11 |
3.8471 |
2.7704 |
2.1105 |
1.0863 |
3.0733 |
3.6896 |
4.6131 |
4.4898 |
3.5424 |
2.4346 |
| 1.8475 |
| H12 |
4.4338 |
3.5040 |
2.1144 |
1.0847 |
2.4447 |
4.3124 |
5.4249 |
4.6643 |
4.1422 |
3.7159 |
1.8475 |
|
Maximum atom distance is 5.4249Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.093 |
|
C2 |
C3 |
C4 |
124.684 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
109.011 |
|
C1 |
C2 |
H10 |
109.844 |
|
C2 |
C1 |
H6 |
110.091 |
|
C2 |
C1 |
H7 |
110.880 |
|
C2 |
C1 |
H8 |
110.533 |
|
C2 |
C3 |
H5 |
115.520 |
|
C3 |
C2 |
H9 |
109.572 |
|
C3 |
C2 |
H10 |
109.654 |
|
C3 |
C4 |
H11 |
121.415 |
|
C3 |
C4 |
H12 |
121.936 |
|
C4 |
C3 |
H5 |
119.780 |
|
H6 |
C1 |
H7 |
108.738 |
|
H6 |
C1 |
H8 |
108.228 |
|
H7 |
C1 |
H8 |
108.297 |
|
H9 |
C2 |
H10 |
107.595 |
|
H11 |
C4 |
H12 |
116.649 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.