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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 C3H3 (Propargyl radical)
2B1 C2V
1910171554
InChI=1S/C3H3/c1-3-2/h1H,2H2 INChIKey=DITHIFQMPPCBCU-UHFFFAOYSA-N
MP3/6-31+G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-1.2546 |
|
-1.2546 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.1288 |
|
0.1288 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
0.0000 |
1.3285 |
|
1.3285 |
0.0000 |
0.0000 |
| H4 |
0.0000 |
0.9268 |
-1.8028 |
|
-1.8028 |
0.9268 |
0.0000 |
| H5 |
0.0000 |
-0.9268 |
-1.8028 |
|
-1.8028 |
-0.9268 |
0.0000 |
| H6 |
0.0000 |
0.0000 |
2.3894 |
|
2.3894 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3834 |
2.5832 |
1.0768 |
1.0768 |
3.6441 |
| C2 |
1.3834 |
|
1.1998 |
2.1425 |
2.1425 |
2.2607 |
| C3 |
2.5832 |
1.1998 |
| 3.2657 |
3.2657 |
1.0609 |
| H4 |
1.0768 |
2.1425 |
3.2657 |
| 1.8537 |
4.2935 |
| H5 |
1.0768 |
2.1425 |
3.2657 |
1.8537 |
| 4.2935 |
| H6 |
3.6441 |
2.2607 |
1.0609 |
4.2935 |
4.2935 |
|
Maximum atom distance is 4.2935Å
between atoms H4 and H6.
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 |
H4 |
120.605 |
|
C2 |
C1 |
H5 |
120.605 |
|
C2 |
C3 |
H6 |
180.000 |
|
H4 |
C1 |
H5 |
118.791 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.