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	hartrees
Energy at 0K	-546.696784
Energy at 298.15K	-546.702327
HF Energy	-546.696784
Nuclear repulsion energy	158.332073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3953	3592	69.28
2	A	3821	3471	36.63
3	A	1806	1641	107.77
4	A	1517	1378	399.09
5	A	1140	1036	91.33
6	A	784	712	41.47
7	A	505	459	0.10
8	A	494	449	2.94
9	A	118	107	22.10
10	B	3951	3590	77.82
11	B	3811	3463	116.85
12	B	1776	1614	283.26
13	B	1548	1407	186.51
14	B	1139	1035	17.70
15	B	699	635	0.28
16	B	637	579	18.80
17	B	425	386	1.81
18	B	311	283	479.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.331
S2	0.000	0.000	1.354
N3	0.000	1.133	-1.039
N4	0.000	-1.133	-1.039
H5	0.053	1.990	-0.544
H6	0.097	1.145	-2.027
H7	-0.053	-1.990	-0.544
H8	-0.097	-1.145	-2.027

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6850	1.3365	1.3365	2.0020	2.0488	2.0020	2.0488
S2	1.6850		2.6482	2.6482	2.7505	3.5710	2.7505	3.5710
N3	1.3365	2.6482		2.2665	0.9911	0.9923	3.1627	2.4852
N4	1.3365	2.6482	2.2665		3.1627	2.4852	0.9911	0.9923
H5	2.0020	2.7505	0.9911	3.1627		1.7072	3.9813	3.4715
H6	2.0488	3.5710	0.9923	2.4852	1.7072		3.4715	2.2987
H7	2.0020	2.7505	3.1627	0.9911	3.9813	3.4715		1.7072
H8	2.0488	3.5710	2.4852	0.9923	3.4715	2.2987	1.7072

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.897	C1	N3	H6	122.538
C1	N4	H7	117.897	C1	N4	H8	122.538
S2	C1	N3	122.014	S2	C1	N4	122.014
N3	C1	N4	115.971	H5	N3	H6	118.802
H7	N4	H8	118.802

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: HF/TZVP

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	0.127
2	S	-0.400
3	N	-0.367
4	N	-0.367
5	H	0.272
6	H	0.232
7	H	0.272
8	H	0.232

	x	y	z	Total
	0.000	0.000	-6.161	6.161
CHELPG
AIM
ESP

	x	y	z
x	3.952	0.044	0.000
y	0.044	5.905	0.000
z	0.000	0.000	8.684

<r²>	101.163
(<r²>)^1/2	10.058

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)