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	hartrees
Energy at 0K	-545.350361
Energy at 298.15K	-545.356069
HF Energy	-545.350361
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3607	3545	11.23
2	A	3459	3401	5.56
3	A	1672	1643	58.86
4	A	1385	1362	235.60
5	A	1049	1031	44.59
6	A	702	690	12.59
7	A	517	509	0.00
8	A	448	440	3.59
9	A	258	254	0.00
10	B	3604	3543	81.86
11	B	3446	3388	33.48
12	B	1633	1606	196.59
13	B	1456	1431	126.14
14	B	1042	1024	9.02
15	B	650	639	138.81
16	B	621	610	96.04
17	B	457	449	437.93
18	B	372	366	2.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.349
S2	0.000	0.000	1.386
N3	0.000	1.162	-1.061
N4	0.000	-1.162	-1.061
H5	0.002	2.032	-0.537
H6	0.002	1.196	-2.078
H7	-0.002	-2.032	-0.537
H8	-0.002	-1.196	-2.078

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.7350	1.3626	1.3626	2.0405	2.1024	2.0405	2.1024
S2	1.7350		2.7086	2.7086	2.7978	3.6648	2.7978	3.6648
N3	1.3626	2.7086		2.3239	1.0151	1.0182	3.2364	2.5680
N4	1.3626	2.7086	2.3239		3.2364	2.5680	1.0151	1.0182
H5	2.0405	2.7978	1.0151	3.2364		1.7530	4.0637	3.5766
H6	2.1024	3.6648	1.0182	2.5680	1.7530		3.5766	2.3916
H7	2.0405	2.7978	3.2364	1.0151	4.0637	3.5766		1.7530
H8	2.1024	3.6648	2.5680	1.0182	3.5766	2.3916	1.7530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.766	C1	N3	H6	119.179
C1	N4	H7	115.766	C1	N4	H8	119.179
S2	C1	N3	123.552	S2	C1	N4	123.552
N3	C1	N4	112.896	H5	N3	H6	115.531
H7	N4	H8	115.531

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: B97D3/3-21G

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	0.208
2	S	-0.083
3	N	-0.723
4	N	-0.723
5	H	0.351
6	H	0.310
7	H	0.351
8	H	0.310

	x	y	z	Total
	0.000	0.000	-6.179	6.179
CHELPG
AIM
ESP

	x	y	z
x	1.881	0.001	0.000
y	0.001	5.433	0.000
z	0.000	0.000	8.760

<r²>	104.413
(<r²>)^1/2	10.218

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: B97D3/3-21G

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)