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	hartrees
Energy at 0K	-545.543453
Energy at 298.15K	-545.549309
Nuclear repulsion energy	156.456280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3658	3519	15.07
2	A₁	3520	3386	12.70
3	A₁	1703	1639	69.26
4	A₁	1417	1363	284.87
5	A₁	1066	1026	62.57
6	A₁	754	725	14.94
7	A₁	461	443	2.33
8	A₂	543	522	0.00
9	A₂	279	269	0.00
10	B₁	690	664	187.72
11	B₁	629	605	88.99
12	B₁	483	465	410.16
13	B₂	3655	3516	79.83
14	B₂	3508	3375	45.18
15	B₂	1664	1601	195.29
16	B₂	1458	1403	142.67
17	B₂	1060	1020	11.51
18	B₂	399	384	2.50

Atom	y (Å)	z (Å)
C1	0.000	-0.324
S2	0.000	1.360
N3	1.155	-1.045
N4	-1.155	-1.045
H5	2.029	-0.535
H6	1.179	-2.059
H7	-2.029	-0.535
H8	-1.179	-2.059

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6838	1.3622	1.3622	2.0398	2.0983	2.0398	2.0983
S2	1.6838		2.6684	2.6684	2.7760	3.6171	2.7760	3.6171
N3	1.3622	2.6684		2.3109	1.0118	1.0146	3.2250	2.5452
N4	1.3622	2.6684	2.3109		3.2250	2.5452	1.0118	1.0146
H5	2.0398	2.7760	1.0118	3.2250		1.7459	4.0578	3.5519
H6	2.0983	3.6171	1.0146	2.5452	1.7459		3.5519	2.3578
H7	2.0398	2.7760	3.2250	1.0118	4.0578	3.5519		1.7459
H8	2.0983	3.6171	2.5452	1.0146	3.5519	2.3578	1.7459

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.705	C1	N3	H6	123.309
C1	N4	H7	117.705	C1	N4	H8	123.309
S2	C1	N3	121.983	S2	C1	N4	121.983
N3	C1	N4	116.034	H5	N3	H6	118.986
H7	N4	H8	118.986

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: B3LYP/3-21G*

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	0.422
2	S	-0.231
3	N	-0.746
4	N	-0.746
5	H	0.346
6	H	0.304
7	H	0.346
8	H	0.304

	x	y	z	Total
	0.000	0.000	-5.848	5.848
CHELPG
AIM
ESP

<r²>	102.226
(<r²>)^1/2	10.111

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)