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	hartrees
Energy at 0K	-546.721630
Energy at 298.15K	-546.726995
HF Energy	-546.721630
Nuclear repulsion energy	158.711607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3955	3578	67.34
2	A	3822	3458	35.23
3	A	1801	1629	106.38
4	A	1513	1369	386.20
5	A	1141	1033	93.98
6	A	791	716	42.70
7	A	507	458	0.03
8	A	493	446	3.52
9	A	38	34	2.02
10	B	3954	3576	70.50
11	B	3813	3449	111.44
12	B	1772	1603	278.11
13	B	1546	1399	151.84
14	B	1135	1027	18.34
15	B	720	651	0.23
16	B	649	587	11.52
17	B	425	384	2.02
18	B	282	255	413.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.329
S2	0.000	0.000	1.349
N3	0.000	1.133	-1.034
N4	0.000	-1.133	-1.034
H5	0.018	1.990	-0.540
H6	0.032	1.146	-2.024
H7	-0.018	-1.990	-0.540
H8	-0.032	-1.146	-2.024

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6779	1.3350	1.3350	2.0014	2.0467	2.0014	2.0467
S2	1.6779		2.6390	2.6390	2.7441	3.5627	2.7441	3.5627
N3	1.3350	2.6390		2.2668	0.9891	0.9904	3.1624	2.4856
N4	1.3350	2.6390	2.2668		3.1624	2.4856	0.9891	0.9904
H5	2.0014	2.7441	0.9891	3.1624		1.7070	3.9804	3.4701
H6	2.0467	3.5627	0.9904	2.4856	1.7070		3.4701	2.2937
H7	2.0014	2.7441	3.1624	0.9891	3.9804	3.4701		1.7070
H8	2.0467	3.5627	2.4856	0.9904	3.4701	2.2937	1.7070

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	118.125	C1	N3	H6	122.631
C1	N4	H7	118.125	C1	N4	H8	122.631
S2	C1	N3	121.897	S2	C1	N4	121.897
N3	C1	N4	116.205	H5	N3	H6	119.160
H7	N4	H8	119.160

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: HF/daug-cc-pVTZ

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	-0.181
2	S	-0.800
3	N	-0.204
4	N	-0.204
5	H	0.527
6	H	0.168
7	H	0.527
8	H	0.168

	x	y	z
x	5.861	0.007	0.000
y	0.007	7.943	0.000
z	0.000	0.000	9.664

<r²>	100.836
(<r²>)^1/2	10.042

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)