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	hartrees
Energy at 0K	-546.673019
Energy at 298.15K	-546.678528
Nuclear repulsion energy	158.033165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3959	3605	65.00
2	A	3819	3477	34.68
3	A	1791	1631	113.39
4	A	1512	1377	374.15
5	A	1144	1041	86.19
6	A	790	720	38.31
7	A	504	459	0.41
8	A	490	446	3.48
9	A	114	104	23.49
10	B	3957	3604	71.41
11	B	3810	3469	110.24
12	B	1766	1608	289.00
13	B	1546	1408	133.66
14	B	1135	1034	17.00
15	B	710	646	0.18
16	B	641	584	13.41
17	B	422	385	2.27
18	B	283	257	421.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.330
S2	0.000	0.000	1.355
N3	-0.036	1.137	-1.040
N4	0.036	-1.137	-1.040
H5	0.000	1.996	-0.542
H6	0.073	1.148	-2.029
H7	0.000	-1.996	-0.542
H8	-0.073	-1.148	-2.029

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6849	1.3411	1.3411	2.0076	2.0523	2.0076	2.0523
S2	1.6849		2.6516	2.6516	2.7540	3.5746	2.7540	3.5746
N3	1.3411	2.6516		2.2751	0.9939	0.9953	3.1728	2.4902
N4	1.3411	2.6516	2.2751		3.1728	2.4902	0.9939	0.9953
H5	2.0076	2.7540	0.9939	3.1728		1.7137	3.9926	3.4791
H6	2.0523	3.5746	0.9953	2.4902	1.7137		3.4791	2.3008
H7	2.0076	2.7540	3.1728	0.9939	3.9926	3.4791		1.7137
H8	2.0523	3.5746	2.4902	0.9953	3.4791	2.3008	1.7137

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.817	C1	N3	H6	122.202
C1	N4	H7	117.817	C1	N4	H8	122.202
S2	C1	N3	121.981	S2	C1	N4	121.981
N3	C1	N4	116.038	H5	N3	H6	118.978
H7	N4	H8	118.978

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: HF/aug-cc-pVDZ

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	0.617
2	S	-0.025
3	N	-0.218
4	N	-0.218
5	H	0.013
6	H	-0.091
7	H	0.013
8	H	-0.091

	x	y	z
x	5.669	-0.040	0.000
y	-0.040	7.653	0.000
z	0.000	0.000	9.652

<r²>	101.605
(<r²>)^1/2	10.080

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)