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	hartrees
Energy at 0K	-546.719009
Energy at 298.15K	-546.724735
Nuclear repulsion energy	158.812326

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3950	3596	59.39
2	A	3818	3476	31.81
3	A	1801	1639	101.31
4	A	1520	1384	361.23
5	A	1143	1040	91.41
6	A	797	725	34.40
7	A	519	473	0.02
8	A	494	449	3.91
9	A	204	186	59.31
10	B	3949	3595	72.28
11	B	3810	3468	103.94
12	B	1774	1615	266.10
13	B	1546	1407	150.22
14	B	1147	1044	19.11
15	B	717	653	2.88
16	B	646	588	29.85
17	B	427	388	3.62
18	B	321	292	421.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.325
S2	0.000	0.000	1.347
N3	0.000	1.133	-1.036
N4	0.000	-1.133	-1.036
H5	0.091	1.984	-0.538
H6	0.166	1.137	-2.013
H7	-0.091	-1.984	-0.538
H8	-0.166	-1.137	-2.013

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6717	1.3379	1.3379	1.9975	2.0417	1.9975	2.0417
S2	1.6717		2.6384	2.6384	2.7382	3.5505	2.7382	3.5505
N3	1.3379	2.6384		2.2669	0.9895	0.9909	3.1581	2.4772
N4	1.3379	2.6384	2.2669		3.1581	2.4772	0.9895	0.9909
H5	1.9975	2.7382	0.9895	3.1581		1.7020	3.9721	3.4612
H6	2.0417	3.5505	0.9909	2.4772	1.7020		3.4612	2.2980
H7	1.9975	2.7382	3.1581	0.9895	3.9721	3.4612		1.7020
H8	2.0417	3.5505	2.4772	0.9909	3.4612	2.2980	1.7020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.456	C1	N3	H6	121.787
C1	N4	H7	117.456	C1	N4	H8	121.787
S2	C1	N3	122.093	S2	C1	N4	122.093
N3	C1	N4	115.814	H5	N3	H6	118.499
H7	N4	H8	118.499

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: HF/cc-pV(T+d)Z

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	0.251
2	S	-0.482
3	N	-0.261
4	N	-0.261
5	H	0.210
6	H	0.167
7	H	0.210
8	H	0.167

	x	y	z	Total
	0.000	0.000	-5.919	5.919
CHELPG
AIM
ESP

	x	y	z
x	4.032	0.069	0.000
y	0.069	6.364	0.000
z	0.000	0.000	8.790

<r²>	100.417
(<r²>)^1/2	10.021

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: HF/cc-pV(T+d)Z

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)