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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
MP2/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7032 |
-0.2649 |
-0.2944 |
|
-1.7051 |
-0.1687 |
0.3495 |
| C2 |
0.5414 |
0.5397 |
0.2960 |
|
-0.5386 |
0.4370 |
-0.4370 |
| C3 |
-0.7130 |
-0.2762 |
0.3669 |
|
0.7134 |
-0.3690 |
-0.2724 |
| C4 |
-1.8416 |
0.0045 |
-0.2882 |
|
1.8406 |
0.0808 |
0.2832 |
| H5 |
-0.6690 |
-1.1689 |
0.9870 |
|
0.6686 |
-1.3991 |
-0.6193 |
| H6 |
1.4712 |
-0.5834 |
-1.3117 |
|
-1.4775 |
-0.1916 |
1.4162 |
| H7 |
2.6205 |
0.3255 |
-0.3207 |
|
-2.6205 |
0.4075 |
0.2063 |
| H8 |
1.8974 |
-1.1602 |
0.2994 |
|
-1.9001 |
-1.1937 |
0.0278 |
| H9 |
0.8159 |
0.8787 |
1.3003 |
|
-0.8086 |
0.4833 |
-1.4970 |
| H10 |
0.3615 |
1.4353 |
-0.3045 |
|
-0.3579 |
1.4641 |
-0.1091 |
| H11 |
-1.9218 |
0.8831 |
-0.9178 |
|
1.9215 |
1.0999 |
0.6434 |
| H12 |
-2.7155 |
-0.6293 |
-0.2137 |
|
2.7128 |
-0.5506 |
0.3920 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5317 |
2.5052 |
3.5551 |
2.8437 |
1.0909 |
1.0911 |
1.0918 |
2.1537 |
2.1659 |
3.8533 |
4.4345 |
| C2 |
1.5317 |
|
1.4981 |
2.5112 |
2.2050 |
2.1705 |
2.1792 |
2.1746 |
1.0949 |
1.0932 |
2.7674 |
3.4977 |
| C3 |
2.5052 |
1.4981 |
|
1.3348 |
1.0878 |
2.7718 |
3.4565 |
2.7569 |
2.1313 |
2.1295 |
2.1109 |
2.1147 |
| C4 |
3.5551 |
2.5112 |
1.3348 |
| 2.0924 |
3.5168 |
4.4737 |
3.9601 |
3.2171 |
2.6270 |
1.0839 |
1.0822 |
| H5 |
2.8437 |
2.2050 |
1.0878 |
2.0924 |
| 3.1949 |
3.8424 |
2.6569 |
2.5487 |
3.0841 |
3.0673 |
2.4334 |
| H6 |
1.0909 |
2.1705 |
2.7718 |
3.5168 |
3.1949 |
| 1.7689 |
1.7636 |
3.0643 |
2.5142 |
3.7173 |
4.3285 |
| H7 |
1.0911 |
2.1792 |
3.4565 |
4.4737 |
3.8424 |
1.7689 |
| 1.7649 |
2.4880 |
2.5170 |
4.6152 |
5.4218 |
| H8 |
1.0918 |
2.1746 |
2.7569 |
3.9601 |
2.6569 |
1.7636 |
1.7649 |
| 2.5157 |
3.0758 |
4.4993 |
4.6716 |
| H9 |
2.1537 |
1.0949 |
2.1313 |
3.2171 |
2.5487 |
3.0643 |
2.4880 |
2.5157 |
| 1.7583 |
3.5235 |
4.1276 |
| H10 |
2.1659 |
1.0932 |
2.1295 |
2.6270 |
3.0841 |
2.5142 |
2.5170 |
3.0758 |
1.7583 |
| 2.4279 |
3.7066 |
| H11 |
3.8533 |
2.7674 |
2.1109 |
1.0839 |
3.0673 |
3.7173 |
4.6152 |
4.4993 |
3.5235 |
2.4279 |
| 1.8475 |
| H12 |
4.4345 |
3.4977 |
2.1147 |
1.0822 |
2.4334 |
4.3285 |
5.4218 |
4.6716 |
4.1276 |
3.7066 |
1.8475 |
|
Maximum atom distance is 5.4218Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.548 |
|
C2 |
C3 |
C4 |
124.762 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
109.028 |
|
C1 |
C2 |
H10 |
110.085 |
|
C2 |
C1 |
H6 |
110.578 |
|
C2 |
C1 |
H7 |
111.266 |
|
C2 |
C1 |
H8 |
110.856 |
|
C2 |
C3 |
H5 |
116.106 |
|
C3 |
C2 |
H9 |
109.583 |
|
C3 |
C2 |
H10 |
109.538 |
|
C3 |
C4 |
H11 |
121.210 |
|
C3 |
C4 |
H12 |
121.724 |
|
C4 |
C3 |
H5 |
119.118 |
|
H6 |
C1 |
H7 |
108.319 |
|
H6 |
C1 |
H8 |
107.798 |
|
H7 |
C1 |
H8 |
107.898 |
|
H9 |
C2 |
H10 |
106.946 |
|
H11 |
C4 |
H12 |
117.066 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.