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	hartrees
Energy at 0K	-548.123872
Energy at 298.15K	-548.129717
HF Energy	-548.123872
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3613	3542	7.97
2	A	3476	3408	1.04
3	A	1655	1622	51.88
4	A	1404	1376	241.33
5	A	1065	1044	50.26
6	A	754	739	5.66
7	A	563	552	119.37
8	A	452	443	8.00
9	A	378	371	101.20
10	B	3612	3542	53.25
11	B	3469	3401	20.95
12	B	1629	1597	174.94
13	B	1412	1384	88.14
14	B	1075	1054	17.32
15	B	629	617	140.54
16	B	579	567	131.38
17	B	428	420	207.89
18	B	395	387	3.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.313
S2	0.000	0.000	1.361
N3	0.000	1.155	-1.062
N4	0.000	-1.155	-1.062
H5	0.192	1.995	-0.529
H6	0.430	1.129	-1.984
H7	-0.192	-1.995	-0.529
H8	-0.430	-1.129	-1.984

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6745	1.3764	1.3764	2.0161	2.0615	2.0161	2.0615
S2	1.6745		2.6843	2.6843	2.7550	3.5563	2.7550	3.5563
N3	1.3764	2.6843		2.3099	1.0137	1.0172	3.2009	2.5002
N4	1.3764	2.6843	2.3099		3.2009	2.5002	1.0137	1.0172
H5	2.0161	2.7550	1.0137	3.2009		1.7100	4.0092	3.5023
H6	2.0615	3.5563	1.0172	2.5002	1.7100		3.5023	2.4164
H7	2.0161	2.7550	3.2009	1.0137	4.0092	3.5023		1.7100
H8	2.0615	3.5563	2.5002	1.0172	3.5023	2.4164	1.7100

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.123	C1	N3	H6	117.986
C1	N4	H7	114.123	C1	N4	H8	117.986
S2	C1	N3	123.695	S2	C1	N4	123.695
N3	C1	N4	112.609	H5	N3	H6	114.499
H7	N4	H8	114.499

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: B97D3/6-31G*

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	0.294
2	S	-0.283
3	N	-0.692
4	N	-0.692
5	H	0.358
6	H	0.328
7	H	0.358
8	H	0.328

	x	y	z	Total
	0.000	0.000	-4.860	4.860
CHELPG
AIM
ESP

	x	y	z
x	3.047	0.199	0.000
y	0.199	6.218	0.000
z	0.000	0.000	9.443

<r²>	102.350
(<r²>)^1/2	10.117

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)