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	hartrees
Energy at 0K	-547.955659
Energy at 298.15K	-547.961398
HF Energy	-547.955659
Nuclear repulsion energy	156.897807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3608	3565	13.37
2	A	3479	3436	3.42
3	A	1592	1572	64.30
4	A	1375	1358	238.90
5	A	1043	1030	46.24
6	A	759	750	6.47
7	A	503	497	51.10
8	A	441	436	6.25
9	A	358	354	107.05
10	B	3608	3564	56.85
11	B	3470	3428	25.72
12	B	1568	1549	202.45
13	B	1391	1375	70.07
14	B	1036	1024	19.03
15	B	619	611	12.70
16	B	571	564	94.72
17	B	393	388	263.88
18	B	386	381	7.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.296
S2	0.000	0.000	1.352
N3	0.000	1.151	-1.059
N4	0.000	-1.151	-1.059
H5	0.184	1.997	-0.533
H6	0.427	1.117	-1.981
H7	-0.184	-1.997	-0.533
H8	-0.427	-1.117	-1.981

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6485	1.3809	1.3809	2.0193	2.0665	2.0193	2.0665
S2	1.6485		2.6723	2.6723	2.7522	3.5418	2.7522	3.5418
N3	1.3809	2.6723		2.3015	1.0136	1.0165	3.1968	2.4853
N4	1.3809	2.6723	2.3015		3.1968	2.4853	1.0136	1.0165
H5	2.0193	2.7522	1.0136	3.1968		1.7121	4.0108	3.4887
H6	2.0665	3.5418	1.0165	2.4853	1.7121		3.4887	2.3925
H7	2.0193	2.7522	3.1968	1.0136	4.0108	3.4887		1.7121
H8	2.0665	3.5418	2.4853	1.0165	3.4887	2.3925	1.7121

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.104	C1	N3	H6	118.284
C1	N4	H7	114.104	C1	N4	H8	118.284
S2	C1	N3	123.556	S2	C1	N4	123.556
N3	C1	N4	112.888	H5	N3	H6	114.990
H7	N4	H8	114.990

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: PBEPBE/Def2TZVPP

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	0.198
2	S	-0.382
3	N	-0.250
4	N	-0.250
5	H	0.185
6	H	0.156
7	H	0.185
8	H	0.156

	x	y	z	Total
	0.000	0.000	-4.696	4.696
CHELPG
AIM
ESP

	x	y	z
x	4.770	0.206	0.000
y	0.206	7.816	0.000
z	0.000	0.000	10.478

<r²>	102.072
(<r²>)^1/2	10.103

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)