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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
MP2=FULL/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7148 |
-0.2958 |
-0.2883 |
|
-1.7167 |
-0.1849 |
0.3604 |
| C2 |
0.5499 |
0.5692 |
0.2735 |
|
-0.5472 |
0.4531 |
-0.4433 |
| C3 |
-0.7266 |
-0.2449 |
0.4016 |
|
0.7272 |
-0.3617 |
-0.2993 |
| C4 |
-1.8478 |
-0.0190 |
-0.3007 |
|
1.8467 |
0.0744 |
0.2988 |
| H5 |
-0.6859 |
-1.0794 |
1.1021 |
|
0.6863 |
-1.3761 |
-0.6967 |
| H6 |
1.4516 |
-0.6718 |
-1.2818 |
|
-1.4581 |
-0.2245 |
1.4231 |
| H7 |
2.6348 |
0.2932 |
-0.3658 |
|
-2.6351 |
0.3997 |
0.2418 |
| H8 |
1.9036 |
-1.1525 |
0.3675 |
|
-1.9060 |
-1.2059 |
0.0118 |
| H9 |
0.8353 |
0.9686 |
1.2554 |
|
-0.8279 |
0.5186 |
-1.5025 |
| H10 |
0.3689 |
1.4219 |
-0.3933 |
|
-0.3657 |
1.4737 |
-0.0830 |
| H11 |
-1.9185 |
0.8027 |
-1.0093 |
|
1.9176 |
1.0794 |
0.7083 |
| H12 |
-2.7315 |
-0.6403 |
-0.1913 |
|
2.7288 |
-0.5509 |
0.3973 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5558 |
2.5375 |
3.5734 |
2.8828 |
1.0944 |
1.0952 |
1.0953 |
2.1806 |
2.1847 |
3.8636 |
4.4606 |
| C2 |
1.5558 |
|
1.5194 |
2.5348 |
2.2208 |
2.1845 |
2.1981 |
2.1922 |
1.0977 |
1.0974 |
2.7917 |
3.5280 |
| C3 |
2.5375 |
1.5194 |
|
1.3421 |
1.0903 |
2.7858 |
3.4896 |
2.7826 |
2.1543 |
2.1471 |
2.1234 |
2.1278 |
| C4 |
3.5734 |
2.5348 |
1.3421 |
| 2.1076 |
3.5036 |
4.4940 |
3.9755 |
3.2551 |
2.6455 |
1.0874 |
1.0857 |
| H5 |
2.8828 |
2.2208 |
1.0903 |
2.1076 |
| 3.2277 |
3.8815 |
2.6927 |
2.5558 |
3.0992 |
3.0854 |
2.4596 |
| H6 |
1.0944 |
2.1845 |
2.7858 |
3.5036 |
3.2277 |
| 1.7806 |
1.7764 |
3.0836 |
2.5190 |
3.6887 |
4.3230 |
| H7 |
1.0952 |
2.1981 |
3.4896 |
4.4940 |
3.8815 |
1.7806 |
| 1.7784 |
2.5145 |
2.5316 |
4.6267 |
5.4497 |
| H8 |
1.0953 |
2.1922 |
2.7826 |
3.9755 |
2.6927 |
1.7764 |
1.7784 |
| 2.5355 |
3.0922 |
4.5085 |
4.6966 |
| H9 |
2.1806 |
1.0977 |
2.1543 |
3.2551 |
2.5558 |
3.0836 |
2.5145 |
2.5355 |
| 1.7723 |
3.5693 |
4.1717 |
| H10 |
2.1847 |
1.0974 |
2.1471 |
2.6455 |
3.0992 |
2.5190 |
2.5316 |
3.0922 |
1.7723 |
| 2.4485 |
3.7290 |
| H11 |
3.8636 |
2.7917 |
2.1234 |
1.0874 |
3.0854 |
3.6887 |
4.6267 |
4.5085 |
3.5693 |
2.4485 |
| 1.8473 |
| H12 |
4.4606 |
3.5280 |
2.1278 |
1.0857 |
2.4596 |
4.3230 |
5.4497 |
4.6966 |
4.1717 |
3.7290 |
1.8473 |
|
Maximum atom distance is 5.4497Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.195 |
|
C2 |
C3 |
C4 |
124.583 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
109.310 |
|
C1 |
C2 |
H10 |
109.638 |
|
C2 |
C1 |
H6 |
109.807 |
|
C2 |
C1 |
H7 |
110.826 |
|
C2 |
C1 |
H8 |
110.349 |
|
C2 |
C3 |
H5 |
115.654 |
|
C3 |
C2 |
H9 |
109.750 |
|
C3 |
C2 |
H10 |
109.202 |
|
C3 |
C4 |
H11 |
121.495 |
|
C3 |
C4 |
H12 |
122.068 |
|
C4 |
C3 |
H5 |
119.742 |
|
H6 |
C1 |
H7 |
108.820 |
|
H6 |
C1 |
H8 |
108.431 |
|
H7 |
C1 |
H8 |
108.553 |
|
H9 |
C2 |
H10 |
107.676 |
|
H11 |
C4 |
H12 |
116.437 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.