|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CHCCH2CH3 (1-Butyne)
1A' CS
1910171554
InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3 INChIKey=KDKYADYSIPSCCQ-UHFFFAOYSA-N
MP2/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7453 |
-1.9091 |
0.0000 |
|
-2.0296 |
-0.2842 |
0.0000 |
| C2 |
0.0000 |
-0.8702 |
0.0000 |
|
-0.8467 |
0.2010 |
0.0000 |
| C3 |
0.7995 |
0.4160 |
0.0000 |
|
0.5894 |
0.6818 |
0.0000 |
| C4 |
-0.1332 |
1.6863 |
0.0000 |
|
1.6099 |
-0.5191 |
0.0000 |
| H5 |
-1.3519 |
-2.7974 |
0.0000 |
|
-3.0340 |
-0.6692 |
0.0000 |
| H6 |
1.4569 |
0.4332 |
0.8958 |
|
0.7580 |
1.3174 |
0.8958 |
| H7 |
1.4569 |
0.4332 |
-0.8958 |
|
0.7580 |
1.3174 |
-0.8958 |
| H8 |
0.4805 |
2.6127 |
0.0000 |
|
2.6530 |
-0.1359 |
0.0000 |
| H9 |
-0.7842 |
1.6903 |
-0.8989 |
|
1.4635 |
-1.1535 |
-0.8989 |
| H10 |
-0.7842 |
1.6903 |
0.8989 |
|
1.4635 |
-1.1535 |
0.8989 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2785 |
2.7914 |
3.6471 |
1.0757 |
3.3374 |
3.3374 |
4.6849 |
3.7102 |
3.7102 |
| C2 |
1.2785 |
|
1.5144 |
2.5600 |
2.3541 |
2.1503 |
2.1503 |
3.5159 |
2.8248 |
2.8248 |
| C3 |
2.7914 |
1.5144 |
|
1.5759 |
3.8671 |
1.1113 |
1.1113 |
2.2197 |
2.2227 |
2.2227 |
| C4 |
3.6471 |
2.5600 |
1.5759 |
| 4.6463 |
2.2138 |
2.2138 |
1.1113 |
1.1099 |
1.1099 |
| H5 |
1.0757 |
2.3541 |
3.8671 |
4.6463 |
| 4.3736 |
4.3736 |
5.7119 |
4.6119 |
4.6119 |
| H6 |
3.3374 |
2.1503 |
1.1113 |
2.2138 |
4.3736 |
| 1.7916 |
2.5506 |
3.1343 |
2.5696 |
| H7 |
3.3374 |
2.1503 |
1.1113 |
2.2138 |
4.3736 |
1.7916 |
| 2.5506 |
2.5696 |
3.1343 |
| H8 |
4.6849 |
3.5159 |
2.2197 |
1.1113 |
5.7119 |
2.5506 |
2.5506 |
| 1.8051 |
1.8051 |
| H9 |
3.7102 |
2.8248 |
2.2227 |
1.1099 |
4.6119 |
3.1343 |
2.5696 |
1.8051 |
| 1.7978 |
| H10 |
3.7102 |
2.8248 |
2.2227 |
1.1099 |
4.6119 |
2.5696 |
3.1343 |
1.8051 |
1.7978 |
|
Maximum atom distance is 5.7119Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
176.209 |
|
C2 |
C3 |
C4 |
111.848 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
178.676 |
|
C2 |
C3 |
H6 |
108.993 |
|
C2 |
C3 |
H7 |
108.993 |
|
C3 |
C4 |
H8 |
110.187 |
|
C3 |
C4 |
H9 |
110.494 |
|
C3 |
C4 |
H10 |
110.494 |
|
C4 |
C3 |
H6 |
109.733 |
|
C4 |
C3 |
H7 |
109.733 |
|
H6 |
C3 |
H7 |
107.433 |
|
H8 |
C4 |
H9 |
108.717 |
|
H8 |
C4 |
H10 |
108.717 |
|
H9 |
C4 |
H10 |
108.172 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.