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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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Geometry for CH3CCH (propyne)
1A' C3V
1910171554
InChI=1S/C3H4/c1-3-2/h1H,2H3 INChIKey=MWWATHDPGQKSAR-UHFFFAOYSA-N
B2PLYP/3-21G
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-1.2488 |
|
0.0000 |
1.2488 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.2200 |
|
0.0000 |
-0.2200 |
-0.0000 |
| C3 |
0.0000 |
0.0000 |
1.4315 |
|
0.0000 |
-1.4315 |
-0.0000 |
| H4 |
0.0000 |
0.0000 |
2.4921 |
|
0.0000 |
-2.4921 |
-0.0000 |
| H5 |
0.0000 |
1.0237 |
-1.6361 |
|
1.0237 |
1.6361 |
0.0000 |
| H6 |
0.8865 |
-0.5118 |
-1.6361 |
|
-0.5118 |
1.6361 |
-0.8865 |
| H7 |
-0.8865 |
-0.5118 |
-1.6361 |
|
-0.5118 |
1.6361 |
0.8865 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4688 |
2.6803 |
3.7409 |
1.0945 |
1.0945 |
1.0945 |
| C2 |
1.4688 |
|
1.2115 |
2.2721 |
2.1196 |
2.1196 |
2.1196 |
| C3 |
2.6803 |
1.2115 |
|
1.0606 |
3.2338 |
3.2338 |
3.2338 |
| H4 |
3.7409 |
2.2721 |
1.0606 |
| 4.2532 |
4.2532 |
4.2532 |
| H5 |
1.0945 |
2.1196 |
3.2338 |
4.2532 |
| 1.7730 |
1.7730 |
| H6 |
1.0945 |
2.1196 |
3.2338 |
4.2532 |
1.7730 |
| 1.7730 |
| H7 |
1.0945 |
2.1196 |
3.2338 |
4.2532 |
1.7730 |
1.7730 |
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Maximum atom distance is 4.2532Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
180.000 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
110.722 |
|
C2 |
C1 |
H6 |
110.722 |
|
C2 |
C1 |
H7 |
110.722 |
|
C2 |
C3 |
H4 |
180.000 |
|
H5 |
C1 |
H6 |
108.192 |
|
H5 |
C1 |
H7 |
108.192 |
|
H6 |
C1 |
H7 |
108.192 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.