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	hartrees
Energy at 0K	-547.850776
Energy at 298.15K	-547.856576
HF Energy	-547.850776
Nuclear repulsion energy	156.114313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3598	3538	9.33
2	A	3464	3407	1.81
3	A	1630	1603	59.28
4	A	1396	1373	236.43
5	A	1061	1043	39.59
6	A	754	742	6.17
7	A	546	537	105.09
8	A	445	438	9.23
9	A	371	365	100.66
10	B	3597	3537	57.91
11	B	3457	3400	24.45
12	B	1607	1580	194.77
13	B	1417	1394	72.78
14	B	1060	1042	14.64
15	B	622	611	107.73
16	B	578	568	134.05
17	B	421	414	234.46
18	B	389	383	3.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.315
S2	0.000	0.000	1.362
N3	0.000	1.156	-1.062
N4	0.000	-1.156	-1.062
H5	0.185	2.000	-0.525
H6	0.423	1.135	-1.992
H7	-0.185	-2.000	-0.525
H8	-0.423	-1.135	-1.992

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6775	1.3760	1.3760	2.0199	2.0679	2.0199	2.0679
S2	1.6775		2.6856	2.6856	2.7563	3.5656	2.7563	3.5656
N3	1.3760	2.6856		2.3114	1.0180	1.0215	3.2069	2.5076
N4	1.3760	2.6856	2.3114		3.2069	2.5076	1.0180	1.0215
H5	2.0199	2.7563	1.0180	3.2069		1.7198	4.0180	3.5141
H6	2.0679	3.5656	1.0215	2.5076	1.7198		3.5141	2.4217
H7	2.0199	2.7563	3.2069	1.0180	4.0180	3.5141		1.7198
H8	2.0679	3.5656	2.5076	1.0215	3.5141	2.4217	1.7198

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.242	C1	N3	H6	118.452
C1	N4	H7	114.242	C1	N4	H8	118.452
S2	C1	N3	122.869	S2	C1	N4	122.869
N3	C1	N4	114.263	H5	N3	H6	114.958
H7	N4	H8	114.958

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: PBEPBEultrafine/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	0.265
2	S	-0.269
3	N	-0.686
4	N	-0.686
5	H	0.359
6	H	0.329
7	H	0.359
8	H	0.329

	x	y	z	Total
	0.000	0.000	-4.921	4.921
CHELPG
AIM
ESP

	x	y	z
x	3.052	0.205	0.000
y	0.205	6.313	-0.003
z	0.000	-0.003	9.532

<r²>	102.588
(<r²>)^1/2	10.129

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)