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	hartrees
Energy at 0K	-548.318432
Energy at 298.15K	-548.324103
Nuclear repulsion energy	157.536396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3701	3579	25.15
2	A	3575	3457	13.64
3	A	1651	1597	75.25
4	A	1404	1357	309.53
5	A	1061	1026	70.88
6	A	770	744	12.96
7	A	471	455	10.23
8	A	459	444	3.80
9	A	294	284	104.95
10	B	3700	3578	66.27
11	B	3566	3449	46.66
12	B	1625	1571	215.85
13	B	1422	1375	97.69
14	B	1059	1024	19.22
15	B	641	620	0.40
16	B	582	563	50.00
17	B	401	387	1.73
18	B	354	342	329.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.314
S2	0.000	0.000	1.351
N3	0.000	1.146	-1.046
N4	0.000	-1.146	-1.046
H5	0.130	2.002	-0.534
H6	0.288	1.142	-2.011
H7	-0.130	-2.002	-0.534
H8	-0.288	-1.142	-2.011

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6648	1.3600	1.3600	2.0181	2.0657	2.0181	2.0657
S2	1.6648		2.6567	2.6567	2.7528	3.5623	2.7528	3.5623
N3	1.3600	2.6567		2.2927	1.0050	1.0075	3.1920	2.5001
N4	1.3600	2.6567	2.2927		3.1920	2.5001	1.0050	1.0075
H5	2.0181	2.7528	1.0050	3.1920		1.7163	4.0119	3.4982
H6	2.0657	3.5623	1.0075	2.5001	1.7163		3.4982	2.3551
H7	2.0181	2.7528	3.1920	1.0050	4.0119	3.4982		1.7163
H8	2.0657	3.5623	2.5001	1.0075	3.4982	2.3551	1.7163

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.334	C1	N3	H6	120.779
C1	N4	H7	116.334	C1	N4	H8	120.779
S2	C1	N3	122.554	S2	C1	N4	122.554
N3	C1	N4	114.891	H5	N3	H6	117.027
H7	N4	H8	117.027

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: B3LYP/6-311+G(3df,2p)

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	0.831
2	S	-0.311
3	N	-0.670
4	N	-0.670
5	H	0.217
6	H	0.193
7	H	0.217
8	H	0.193

	x	y	z	Total
	0.000	0.000	-5.004	5.004
CHELPG
AIM
ESP

	x	y	z
x	5.867	0.091	0.000
y	0.091	8.532	0.000
z	0.000	0.000	10.841

<r²>	101.851
(<r²>)^1/2	10.092

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)