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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 NH2CSNH2 (Thiourea)
1A C2
1910171554
InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4) INChIKey=UMGDCJDMYOKAJW-UHFFFAOYSA-N
MP2/CEP-31G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.0419 |
|
0.0419 |
0.0000 |
0.0000 |
| S2 |
0.0000 |
0.0000 |
1.7903 |
|
1.7903 |
0.0000 |
0.0000 |
| N3 |
0.0000 |
1.1814 |
-0.7060 |
|
-0.7060 |
1.1814 |
0.0000 |
| N4 |
0.0000 |
-1.1814 |
-0.7060 |
|
-0.7060 |
-1.1814 |
0.0000 |
| H5 |
0.0000 |
2.0636 |
-0.1987 |
|
-0.1987 |
2.0636 |
0.0000 |
| H6 |
0.0000 |
1.1968 |
-1.7258 |
|
-1.7258 |
1.1968 |
0.0000 |
| H7 |
0.0000 |
-2.0636 |
-0.1987 |
|
-0.1987 |
-2.0636 |
0.0000 |
| H8 |
0.0000 |
-1.1968 |
-1.7258 |
|
-1.7258 |
-1.1968 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
| 1.7484 |
1.3982 |
1.3982 |
2.0776 |
2.1347 |
2.0776 |
2.1347 |
| S2 |
1.7484 |
| 2.7617 |
2.7617 |
2.8661 |
3.7142 |
2.8661 |
3.7142 |
| N3 |
1.3982 |
2.7617 |
| 2.3627 |
1.0177 |
1.0199 |
3.2844 |
2.5876 |
| N4 |
1.3982 |
2.7617 |
2.3627 |
| 3.2844 |
2.5876 |
1.0177 |
1.0199 |
| H5 |
2.0776 |
2.8661 |
1.0177 |
3.2844 |
| 1.7560 |
4.1272 |
3.6003 |
| H6 |
2.1347 |
3.7142 |
1.0199 |
2.5876 |
1.7560 |
| 3.6003 |
2.3936 |
| H7 |
2.0776 |
2.8661 |
3.2844 |
1.0177 |
4.1272 |
3.6003 |
| 1.7560 |
| H8 |
2.1347 |
3.7142 |
2.5876 |
1.0199 |
3.6003 |
2.3936 |
1.7560 |
|
Maximum atom distance is 4.1272Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
N3 |
122.336 |
|
S2 |
C1 |
N4 |
122.336 |
|
N3 |
C1 |
N4 |
115.327 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
117.762 |
|
C1 |
N3 |
H6 |
123.204 |
|
C1 |
N4 |
H7 |
117.762 |
|
C1 |
N4 |
H8 |
123.204 |
|
H5 |
N3 |
H6 |
119.034 |
|
H7 |
N4 |
H8 |
119.034 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.