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	hartrees
Energy at 0K	-160.117682
Energy at 298.15K	-160.123424
Nuclear repulsion energy	102.030365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3757	3611	21.85
2	A₁	3602	3462	15.55
3	A₁	1686	1620	83.83
4	A₁	1411	1356	292.73
5	A₁	1057	1016	45.09
6	A₁	711	683	13.54
7	A₁	446	429	2.55
8	A₂	547	526	0.00
9	A₂	268	258	0.00
10	B₁	624	600	126.03
11	B₁	614	590	199.03
12	B₁	485	466	383.18
13	B₂	3755	3609	64.53
14	B₂	3593	3454	64.32
15	B₂	1650	1586	245.51
16	B₂	1475	1418	181.71
17	B₂	1046	1005	8.34
18	B₂	382	367	1.46

Atom	y (Å)	z (Å)
C1	0.000	0.124
S2	0.000	1.856
N3	1.164	-0.604
N4	-1.164	-0.604
H5	2.035	-0.094
H6	1.189	-1.616
H7	-2.035	-0.094
H8	-1.189	-1.616

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.7314	1.3733	1.3733	2.0470	2.1081	2.0470	2.1081
S2	1.7314		2.7216	2.7216	2.8187	3.6702	2.8187	3.6702
N3	1.3733	2.7216		2.3279	1.0097	1.0124	3.2397	2.5613
N4	1.3733	2.7216	2.3279		3.2397	2.5613	1.0097	1.0124
H5	2.0470	2.8187	1.0097	3.2397		1.7417	4.0706	3.5655
H6	2.1081	3.6702	1.0124	2.5613	1.7417		3.5655	2.3779
H7	2.0470	2.8187	3.2397	1.0097	4.0706	3.5655		1.7417
H8	2.1081	3.6702	2.5613	1.0124	3.5655	2.3779	1.7417

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.599	C1	N3	H6	123.464
C1	N4	H7	117.599	C1	N4	H8	123.464
S2	C1	N3	122.051	S2	C1	N4	122.051
N3	C1	N4	115.897	H5	N3	H6	118.937
H7	N4	H8	118.937

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: B3LYP/LANL2DZ

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	-0.068
2	S	-0.136
3	N	-0.551
4	N	-0.551
5	H	0.350
6	H	0.304
7	H	0.350
8	H	0.304

<r²>	80.179
(<r²>)^1/2	8.954

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)