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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
mPW1PW91/6-31+G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-0.3150 |
|
-0.3147 |
0.0138 |
0.0000 |
| S2 |
0.0000 |
0.0000 |
1.3512 |
|
1.3499 |
-0.0592 |
0.0000 |
| N3 |
-0.0759 |
1.1427 |
-1.0468 |
|
-0.9957 |
1.1875 |
-0.0759 |
| N4 |
0.0759 |
-1.1427 |
-1.0468 |
|
-1.0959 |
-1.0957 |
0.0759 |
| H5 |
0.0000 |
2.0024 |
-0.5298 |
|
-0.4415 |
2.0237 |
0.0000 |
| H6 |
0.2295 |
1.1592 |
-2.0073 |
|
-1.9546 |
1.2460 |
0.2295 |
| H7 |
0.0000 |
-2.0024 |
-0.5298 |
|
-0.6170 |
-1.9772 |
0.0000 |
| H8 |
-0.2295 |
-1.1592 |
-2.0073 |
|
-2.0562 |
-1.0701 |
-0.2295 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
| 1.6662 |
1.3591 |
1.3591 |
2.0138 |
2.0640 |
2.0138 |
2.0640 |
| S2 |
1.6662 |
| 2.6574 |
2.6574 |
2.7473 |
3.5603 |
2.7473 |
3.5603 |
| N3 |
1.3591 |
2.6574 |
| 2.2905 |
1.0060 |
1.0080 |
3.1882 |
2.4990 |
| N4 |
1.3591 |
2.6574 |
2.2905 |
| 3.1882 |
2.4990 |
1.0060 |
1.0080 |
| H5 |
2.0138 |
2.7473 |
1.0060 |
3.1882 |
| 1.7166 |
4.0047 |
3.4973 |
| H6 |
2.0640 |
3.5603 |
1.0080 |
2.4990 |
1.7166 |
| 3.4973 |
2.3633 |
| H7 |
2.0138 |
2.7473 |
3.1882 |
1.0060 |
4.0047 |
3.4973 |
| 1.7166 |
| H8 |
2.0640 |
3.5603 |
2.4990 |
1.0080 |
3.4973 |
2.3633 |
1.7166 |
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Maximum atom distance is 4.0047Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
N3 |
122.579 |
|
S2 |
C1 |
N4 |
122.579 |
|
N3 |
C1 |
N4 |
114.843 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
115.946 |
|
C1 |
N3 |
H6 |
120.655 |
|
C1 |
N4 |
H7 |
115.946 |
|
C1 |
N4 |
H8 |
120.655 |
|
H5 |
N3 |
H6 |
116.929 |
|
H7 |
N4 |
H8 |
116.929 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.