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	hartrees
Energy at 0K	-37.974813
Energy at 298.15K	-37.980549
Nuclear repulsion energy	63.345279

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3719	3624	9.98
2	A₁	3556	3465	5.61
3	A₁	1686	1643	79.96
4	A₁	1398	1362	309.70
5	A₁	1049	1023	58.16
6	A₁	706	688	13.76
7	A₁	438	427	1.93
8	A₂	531	518	0.00
9	A₂	265	258	0.00
10	B₁	611	595	278.99
11	B₁	605	589	2.64
12	B₁	479	467	381.77
13	B₂	3717	3622	50.33
14	B₂	3547	3457	36.57
15	B₂	1648	1606	230.92
16	B₂	1452	1415	170.55
17	B₂	1042	1016	12.91
18	B₂	373	363	1.87

Atom	y (Å)	z (Å)
C1	0.000	0.030
S2	0.000	1.774
N3	1.171	-0.698
N4	-1.171	-0.698
H5	2.038	-0.183
H6	1.199	-1.710
H7	-2.038	-0.183
H8	-1.199	-1.710

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.7440	1.3785	1.3785	2.0491	2.1130	2.0491	2.1130
S2	1.7440		2.7352	2.7352	2.8254	3.6845	2.8254	3.6845
N3	1.3785	2.7352		2.3412	1.0089	1.0123	3.2497	2.5766
N4	1.3785	2.7352	2.3412		3.2497	2.5766	1.0089	1.0123
H5	2.0491	2.8254	1.0089	3.2497		1.7424	4.0761	3.5792
H6	2.1130	3.6845	1.0123	2.5766	1.7424		3.5792	2.3981
H7	2.0491	2.8254	3.2497	1.0089	4.0761	3.5792		1.7424
H8	2.1130	3.6845	2.5766	1.0123	3.5792	2.3981	1.7424

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.417	C1	N3	H6	123.488
C1	N4	H7	117.417	C1	N4	H8	123.488
S2	C1	N3	121.878	S2	C1	N4	121.878
N3	C1	N4	116.244	H5	N3	H6	119.095
H7	N4	H8	119.095

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: B3LYP/CEP-121G

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	-0.095
2	S	-0.220
3	N	-0.483
4	N	-0.483
5	H	0.344
6	H	0.296
7	H	0.344
8	H	0.296

<r²>	73.536
(<r²>)^1/2	8.575

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)