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	hartrees
Energy at 0K	-546.557707
Energy at 298.15K	-546.563936
Nuclear repulsion energy	155.946872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3993	3595	63.40
2	A₁	3843	3460	32.05
3	A₁	1846	1662	102.21
4	A₁	1541	1387	312.21
5	A₁	1147	1033	68.36
6	A₁	732	659	22.44
7	A₁	481	433	3.15
8	A₂	676	608	0.00
9	A₂	409	368	0.00
10	B₁	755	680	584.15
11	B₁	683	615	83.57
12	B₁	558	502	202.65
13	B₂	3991	3593	72.99
14	B₂	3836	3454	119.04
15	B₂	1809	1629	261.76
16	B₂	1584	1426	274.50
17	B₂	1168	1052	10.31
18	B₂	408	367	1.78

Atom	y (Å)	z (Å)
C1	0.000	-0.344
S2	0.000	1.382
N3	1.147	-1.059
N4	-1.147	-1.059
H5	2.008	-0.564
H6	1.169	-2.053
H7	-2.008	-0.564
H8	-1.169	-2.053

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.7269	1.3512	1.3512	2.0202	2.0702	2.0202	2.0702
S2	1.7269		2.6971	2.6971	2.7968	3.6288	2.7968	3.6288
N3	1.3512	2.6971		2.2942	0.9930	0.9944	3.1938	2.5208
N4	1.3512	2.6971	2.2942		3.1938	2.5208	0.9930	0.9944
H5	2.0202	2.7968	0.9930	3.1938		1.7086	4.0165	3.5091
H6	2.0702	3.6288	0.9944	2.5208	1.7086		3.5091	2.3389
H7	2.0202	2.7968	3.1938	0.9930	4.0165	3.5091		1.7086
H8	2.0702	3.6288	2.5208	0.9944	3.5091	2.3389	1.7086

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	118.235	C1	N3	H6	123.193
C1	N4	H7	118.235	C1	N4	H8	123.193
S2	C1	N3	121.904	S2	C1	N4	121.904
N3	C1	N4	116.191	H5	N3	H6	118.571
H7	N4	H8	118.571

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: HF/SDD

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.086
2	S	-0.152
3	N	-0.735
4	N	-0.735
5	H	0.407
6	H	0.360
7	H	0.407
8	H	0.360

	x	y	z	Total
	0.000	0.000	-6.403	6.403
CHELPG
AIM
ESP

<r²>	104.006
(<r²>)^1/2	10.198

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)