|
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
LSDA/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6412 |
-1.8666 |
0.0000 |
|
-1.9560 |
-0.2633 |
0.0000 |
| C2 |
0.0000 |
-0.8324 |
0.0000 |
|
-0.8163 |
0.1630 |
0.0000 |
| C3 |
0.7376 |
0.4095 |
0.0000 |
|
0.5460 |
0.6432 |
0.0000 |
| C4 |
-0.1649 |
1.6343 |
0.0000 |
|
1.5704 |
-0.4817 |
0.0000 |
| H5 |
-1.2054 |
-2.7827 |
0.0000 |
|
-2.9648 |
-0.6372 |
0.0000 |
| H6 |
1.4065 |
0.4342 |
0.8820 |
|
0.7012 |
1.2943 |
0.8820 |
| H7 |
1.4065 |
0.4342 |
-0.8820 |
|
0.7012 |
1.2943 |
-0.8820 |
| H8 |
0.4333 |
2.5602 |
0.0000 |
|
2.5955 |
-0.0764 |
0.0000 |
| H9 |
-0.8151 |
1.6423 |
-0.8897 |
|
1.4509 |
-1.1209 |
-0.8897 |
| H10 |
-0.8151 |
1.6423 |
0.8897 |
|
1.4509 |
-1.1209 |
0.8897 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2168 |
2.6611 |
3.5331 |
1.0759 |
3.2038 |
3.2038 |
4.5553 |
3.6241 |
3.6241 |
| C2 |
1.2168 |
|
1.4445 |
2.4722 |
2.2927 |
2.0882 |
2.0882 |
3.4202 |
2.7532 |
2.7532 |
| C3 |
2.6611 |
1.4445 |
|
1.5214 |
3.7371 |
1.1072 |
1.1072 |
2.1721 |
2.1731 |
2.1731 |
| C4 |
3.5331 |
2.4722 |
1.5214 |
| 4.5379 |
2.1651 |
2.1651 |
1.1023 |
1.1020 |
1.1020 |
| H5 |
1.0759 |
2.2927 |
3.7371 |
4.5379 |
| 4.2365 |
4.2365 |
5.5886 |
4.5304 |
4.5304 |
| H6 |
3.2038 |
2.0882 |
1.1072 |
2.1651 |
4.2365 |
| 1.7640 |
2.4990 |
3.0878 |
2.5289 |
| H7 |
3.2038 |
2.0882 |
1.1072 |
2.1651 |
4.2365 |
1.7640 |
| 2.4990 |
2.5289 |
3.0878 |
| H8 |
4.5553 |
3.4202 |
2.1721 |
1.1023 |
5.5886 |
2.4990 |
2.4990 |
| 1.7868 |
1.7868 |
| H9 |
3.6241 |
2.7532 |
2.1731 |
1.1020 |
4.5304 |
3.0878 |
2.5289 |
1.7868 |
| 1.7794 |
| H10 |
3.6241 |
2.7532 |
2.1731 |
1.1020 |
4.5304 |
2.5289 |
3.0878 |
1.7868 |
1.7794 |
|
Maximum atom distance is 5.5886Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
178.910 |
|
C2 |
C3 |
C4 |
112.905 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
179.828 |
|
C2 |
C3 |
H6 |
109.127 |
|
C2 |
C3 |
H7 |
109.127 |
|
C3 |
C4 |
H8 |
110.749 |
|
C3 |
C4 |
H9 |
110.847 |
|
C3 |
C4 |
H10 |
110.847 |
|
C4 |
C3 |
H6 |
109.905 |
|
C4 |
C3 |
H7 |
109.905 |
|
H6 |
C3 |
H7 |
105.609 |
|
H8 |
C4 |
H9 |
108.305 |
|
H8 |
C4 |
H10 |
108.305 |
|
H9 |
C4 |
H10 |
107.676 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.