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	hartrees
Energy at 0K	-548.225937
Energy at 298.15K	-548.231738
HF Energy	-548.225937
Nuclear repulsion energy	156.941576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3629	3578	9.98
2	A	3496	3447	1.99
3	A	1619	1597	53.34
4	A	1383	1364	235.77
5	A	1048	1033	58.15
6	A	753	743	6.68
7	A	518	510	66.23
8	A	449	442	6.20
9	A	368	363	107.31
10	B	3628	3577	51.60
11	B	3488	3439	21.93
12	B	1594	1572	178.77
13	B	1393	1373	85.32
14	B	1056	1041	21.32
15	B	622	613	23.29
16	B	573	565	108.10
17	B	403	397	246.67
18	B	392	387	5.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.314
S2	0.000	0.000	1.355
N3	0.000	1.152	-1.054
N4	0.000	-1.152	-1.054
H5	0.176	1.992	-0.525
H6	0.384	1.134	-1.990
H7	-0.176	-1.992	-0.525
H8	-0.384	-1.134	-1.990

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6687	1.3699	1.3699	2.0107	2.0596	2.0107	2.0596
S2	1.6687		2.6706	2.6706	2.7442	3.5523	2.7442	3.5523
N3	1.3699	2.6706		2.3050	1.0080	1.0112	3.1935	2.5003
N4	1.3699	2.6706	2.3050		3.1935	2.5003	1.0080	1.0112
H5	2.0107	2.7442	1.0080	3.1935		1.7102	3.9992	3.4975
H6	2.0596	3.5523	1.0112	2.5003	1.7102		3.4975	2.3950
H7	2.0107	2.7442	3.1935	1.0080	3.9992	3.4975		1.7102
H8	2.0596	3.5523	2.5003	1.0112	3.4975	2.3950	1.7102

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.035	C1	N3	H6	118.046
C1	N4	H7	114.035	C1	N4	H8	118.046
S2	C1	N3	123.586	S2	C1	N4	123.586
N3	C1	N4	112.827	H5	N3	H6	114.849
H7	N4	H8	114.849

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: B97D3/cc-pVTZ

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	0.144
2	S	-0.374
3	N	-0.186
4	N	-0.186
5	H	0.165
6	H	0.136
7	H	0.165
8	H	0.136

	x	y	z	Total
	0.000	0.000	-4.801	4.801
CHELPG
AIM
ESP

	x	y	z
x	4.265	0.221	0.000
y	0.221	7.456	0.000
z	0.000	0.000	10.252

<r²>	101.922
(<r²>)^1/2	10.096

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)