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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 CH2CS (Thioketene)
1A1 C2V
1910171554
InChI=1S/C2H2S/c1-2-3/h1H2 INChIKey=CWMKZYCJCZVSHO-UHFFFAOYSA-N
B2PLYP=FULL/6-311G*
Point group is C2v
Atom |
Internal |
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Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
-1.7589 |
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-1.7589 |
0.0000 |
0.0000 |
C2 |
0.0000 |
0.0000 |
-0.4485 |
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-0.4485 |
0.0000 |
0.0000 |
S3 |
0.0000 |
0.0000 |
1.1167 |
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1.1167 |
0.0000 |
0.0000 |
H4 |
0.0000 |
0.9315 |
-2.3118 |
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-2.3118 |
0.9315 |
0.0000 |
H5 |
0.0000 |
-0.9315 |
-2.3118 |
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-2.3118 |
-0.9315 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
S3 |
H4 |
H5 |
C1 |
|
1.3104 |
2.8757 |
1.0832 |
1.0832 |
C2 |
1.3104 |
| 1.5652 |
2.0832 |
2.0832 |
S3 |
2.8757 |
1.5652 |
| 3.5528 |
3.5528 |
H4 |
1.0832 |
2.0832 |
3.5528 |
| 1.8630 |
H5 |
1.0832 |
2.0832 |
3.5528 |
1.8630 |
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Maximum atom distance is 3.5528Å
between atoms S3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
S3 |
180.000 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H4 |
120.692 |
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C2 |
C1 |
H5 |
120.692 |
H4 |
C1 |
H5 |
118.617 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.