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	hartrees
Energy at 0K	-547.890413
Energy at 298.15K	-547.896274
HF Energy	-547.890413
Nuclear repulsion energy	157.503328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3736	3550	23.50
2	A	3606	3427	12.66
3	A	1690	1606	85.29
4	A	1453	1380	290.39
5	A	1099	1044	46.78
6	A	786	747	9.88
7	A	529	503	55.80
8	A	464	441	10.04
9	A	361	343	137.20
10	B	3735	3549	70.32
11	B	3599	3421	54.83
12	B	1668	1585	240.72
13	B	1479	1406	82.72
14	B	1093	1038	11.82
15	B	647	615	49.51
16	B	600	570	142.25
17	B	415	395	333.91
18	B	404	384	4.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.315
S2	0.000	0.000	1.351
N3	0.000	1.145	-1.050
N4	0.000	-1.145	-1.050
H5	0.160	1.991	-0.526
H6	0.370	1.131	-1.991
H7	-0.160	-1.991	-0.526
H8	-0.370	-1.131	-1.991

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6666	1.3602	1.3602	2.0089	2.0550	2.0089	2.0550
S2	1.6666		2.6602	2.6602	2.7417	3.5477	2.7417	3.5477
N3	1.3602	2.6602		2.2891	1.0085	1.0110	3.1834	2.4897
N4	1.3602	2.6602	2.2891		3.1834	2.4897	1.0085	1.0110
H5	2.0089	2.7417	1.0085	3.1834		1.7116	3.9955	3.4890
H6	2.0550	3.5477	1.0110	2.4897	1.7116		3.4890	2.3791
H7	2.0089	2.7417	3.1834	1.0085	3.9955	3.4890		1.7116
H8	2.0550	3.5477	2.4897	1.0110	3.4890	2.3791	1.7116

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.212	C1	N3	H6	119.422
C1	N4	H7	115.212	C1	N4	H8	119.422
S2	C1	N3	122.702	S2	C1	N4	122.702
N3	C1	N4	114.596	H5	N3	H6	115.894
H7	N4	H8	115.894

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: PBE1PBE/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	0.305
2	S	-0.284
3	N	-0.749
4	N	-0.749
5	H	0.385
6	H	0.354
7	H	0.385
8	H	0.354

	x	y	z	Total
	0.000	0.000	-5.209	5.209
CHELPG
AIM
ESP

	x	y	z
x	2.975	0.143	0.000
y	0.143	5.936	0.000
z	0.000	0.000	9.077

<r²>	101.157
(<r²>)^1/2	10.058

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)