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	hartrees
Energy at 0K	-38.020588
Energy at 298.15K	-38.026414
Nuclear repulsion energy	63.783950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3678	3552	15.26
2	A	3548	3426	5.68
3	A	1662	1605	69.35
4	A	1402	1354	280.36
5	A	1060	1023	60.60
6	A	754	728	3.96
7	A	572	552	122.14
8	A	445	430	8.99
9	A	372	359	121.58
10	B	3678	3552	50.91
11	B	3542	3421	39.68
12	B	1639	1583	193.44
13	B	1403	1355	119.38
14	B	1067	1031	20.03
15	B	633	611	138.01
16	B	577	557	162.57
17	B	422	408	211.32
18	B	390	377	2.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.052
S2	0.000	0.000	1.738
N3	-0.109	1.159	-0.705
N4	0.109	-1.159	-0.705
H5	0.000	2.015	-0.167
H6	0.334	1.167	-1.625
H7	0.000	-2.015	-0.167
H8	-0.334	-1.167	-1.625

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6860	1.3888	1.3888	2.0271	2.0706	2.0271	2.0706
S2	1.6860		2.7067	2.7067	2.7730	3.5757	2.7730	3.5757
N3	1.3888	2.7067		2.3280	1.0177	1.0209	3.2214	2.5115
N4	1.3888	2.7067	2.3280		3.2214	2.5115	1.0177	1.0209
H5	2.0271	2.7730	1.0177	3.2214		1.7198	4.0305	3.5168
H6	2.0706	3.5757	1.0209	2.5115	1.7198		3.5168	2.4284
H7	2.0271	2.7730	3.2214	1.0177	4.0305	3.5168		1.7198
H8	2.0706	3.5757	2.5115	1.0209	3.5168	2.4284	1.7198

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.886	C1	N3	H6	117.656
C1	N4	H7	113.886	C1	N4	H8	117.656
S2	C1	N3	123.058	S2	C1	N4	123.058
N3	C1	N4	113.883	H5	N3	H6	115.048
H7	N4	H8	115.048

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: B3LYP/CEP-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	-0.078
2	S	-0.472
3	N	-0.372
4	N	-0.372
5	H	0.343
6	H	0.304
7	H	0.343
8	H	0.304

	x	y	z
x	3.103	-0.176	0.000
y	-0.176	5.853	0.000
z	0.000	0.000	9.744

<r²>	71.828
(<r²>)^1/2	8.475

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)