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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
QCISD/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7216 |
-0.2499 |
-0.2990 |
|
-1.7233 |
-0.1539 |
0.3496 |
| C2 |
0.5444 |
0.5246 |
0.3114 |
|
-0.5418 |
0.4194 |
-0.4463 |
| C3 |
-0.7201 |
-0.2961 |
0.3495 |
|
0.7203 |
-0.3826 |
-0.2512 |
| C4 |
-1.8578 |
0.0183 |
-0.2844 |
|
1.8570 |
0.0921 |
0.2757 |
| H5 |
-0.6759 |
-1.2197 |
0.9335 |
|
0.6751 |
-1.4315 |
-0.5575 |
| H6 |
1.4999 |
-0.5395 |
-1.3328 |
|
-1.5059 |
-0.1471 |
1.4240 |
| H7 |
2.6357 |
0.3557 |
-0.3017 |
|
-2.6355 |
0.4309 |
0.1812 |
| H8 |
1.9278 |
-1.1655 |
0.2693 |
|
-1.9306 |
-1.1904 |
0.0555 |
| H9 |
0.8056 |
0.8337 |
1.3345 |
|
-0.7986 |
0.4344 |
-1.5161 |
| H10 |
0.3637 |
1.4451 |
-0.2597 |
|
-0.3600 |
1.4614 |
-0.1510 |
| H11 |
-1.9469 |
0.9270 |
-0.8789 |
|
1.9470 |
1.1295 |
0.5964 |
| H12 |
-2.7380 |
-0.6186 |
-0.2288 |
|
2.7353 |
-0.5372 |
0.4017 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5356 |
2.5268 |
3.5895 |
2.8649 |
1.0963 |
1.0966 |
1.0972 |
2.1637 |
2.1722 |
3.8961 |
4.4753 |
| C2 |
1.5356 |
|
1.5080 |
2.5263 |
2.2178 |
2.1791 |
2.1858 |
2.1845 |
1.1003 |
1.0982 |
2.7902 |
3.5175 |
| C3 |
2.5268 |
1.5080 |
|
1.3398 |
1.0936 |
2.7961 |
3.4800 |
2.7882 |
2.1388 |
2.1395 |
2.1236 |
2.1237 |
| C4 |
3.5895 |
2.5263 |
1.3398 |
| 2.1006 |
3.5615 |
4.5062 |
4.0049 |
3.2217 |
2.6404 |
1.0896 |
1.0878 |
| H5 |
2.8649 |
2.2178 |
1.0936 |
2.1006 |
| 3.2145 |
3.8697 |
2.6877 |
2.5636 |
3.0993 |
3.0835 |
2.4422 |
| H6 |
1.0963 |
2.1791 |
2.7961 |
3.5615 |
3.2145 |
| 1.7762 |
1.7725 |
3.0794 |
2.5261 |
3.7732 |
4.3800 |
| H7 |
1.0966 |
2.1858 |
3.4800 |
4.5062 |
3.8697 |
1.7762 |
| 1.7724 |
2.5010 |
2.5200 |
4.6540 |
5.4618 |
| H8 |
1.0972 |
2.1845 |
2.7882 |
4.0049 |
2.6877 |
1.7725 |
1.7724 |
| 2.5281 |
3.0890 |
4.5509 |
4.7240 |
| H9 |
2.1637 |
1.1003 |
2.1388 |
3.2217 |
2.5636 |
3.0794 |
2.5010 |
2.5281 |
| 1.7637 |
3.5333 |
4.1364 |
| H10 |
2.1722 |
1.0982 |
2.1395 |
2.6404 |
3.0993 |
2.5261 |
2.5200 |
3.0890 |
1.7637 |
| 2.4476 |
3.7256 |
| H11 |
3.8961 |
2.7902 |
2.1236 |
1.0896 |
3.0835 |
3.7732 |
4.6540 |
4.5509 |
3.5333 |
2.4476 |
| 1.8540 |
| H12 |
4.4753 |
3.5175 |
2.1237 |
1.0878 |
2.4422 |
4.3800 |
5.4618 |
4.7240 |
4.1364 |
3.7256 |
1.8540 |
|
Maximum atom distance is 5.4618Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.234 |
|
C2 |
C3 |
C4 |
124.921 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
109.232 |
|
C1 |
C2 |
H10 |
110.012 |
|
C2 |
C1 |
H6 |
110.675 |
|
C2 |
C1 |
H7 |
111.189 |
|
C2 |
C1 |
H8 |
111.045 |
|
C2 |
C3 |
H5 |
116.053 |
|
C3 |
C2 |
H9 |
109.172 |
|
C3 |
C2 |
H10 |
109.348 |
|
C3 |
C4 |
H11 |
121.551 |
|
C3 |
C4 |
H12 |
121.706 |
|
C4 |
C3 |
H5 |
119.019 |
|
H6 |
C1 |
H7 |
108.190 |
|
H6 |
C1 |
H8 |
107.815 |
|
H7 |
C1 |
H8 |
107.790 |
|
H9 |
C2 |
H10 |
106.684 |
|
H11 |
C4 |
H12 |
116.743 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.