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	hartrees
Energy at 0K	-548.218582
Energy at 298.15K	-548.224431
HF Energy	-548.218582
Nuclear repulsion energy	156.749207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3670	3521	12.83
2	A	3539	3395	4.16
3	A	1689	1620	61.55
4	A	1431	1373	267.01
5	A	1083	1039	52.26
6	A	765	734	7.87
7	A	546	523	91.54
8	A	450	432	10.79
9	A	375	360	120.41
10	B	3669	3520	58.24
11	B	3533	3389	33.92
12	B	1663	1596	190.31
13	B	1446	1387	98.19
14	B	1086	1042	15.44
15	B	633	608	86.91
16	B	594	569	141.88
17	B	425	408	285.27
18	B	393	377	2.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.298
S2	0.000	0.000	1.357
N3	0.000	1.148	-1.063
N4	0.000	-1.148	-1.063
H5	0.191	1.995	-0.542
H6	0.433	1.110	-1.981
H7	-0.191	-1.995	-0.542
H8	-0.433	-1.110	-1.981

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6554	1.3797	1.3797	2.0186	2.0619	2.0186	2.0619
S2	1.6554		2.6791	2.6791	2.7610	3.5445	2.7610	3.5445
N3	1.3797	2.6791		2.2960	1.0123	1.0152	3.1913	2.4754
N4	1.3797	2.6791	2.2960		3.1913	2.4754	1.0123	1.0152
H5	2.0186	2.7610	1.0123	3.1913		1.7063	4.0075	3.4781
H6	2.0619	3.5445	1.0152	2.4754	1.7063		3.4781	2.3827
H7	2.0186	2.7610	3.1913	1.0123	4.0075	3.4781		1.7063
H8	2.0619	3.5445	2.4754	1.0152	3.4781	2.3827	1.7063

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.222	C1	N3	H6	118.044
C1	N4	H7	114.222	C1	N4	H8	118.044
S2	C1	N3	123.691	S2	C1	N4	123.691
N3	C1	N4	112.618	H5	N3	H6	114.604
H7	N4	H8	114.604

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: TPSSh/6-31G*

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	0.304
2	S	-0.283
3	N	-0.726
4	N	-0.726
5	H	0.374
6	H	0.342
7	H	0.374
8	H	0.342

	x	y	z	Total
	0.000	0.000	-5.089	5.089
CHELPG
AIM
ESP

	x	y	z
x	3.000	0.172	0.000
y	0.172	6.090	0.000
z	0.000	0.000	9.280

<r²>	101.953
(<r²>)^1/2	10.097

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: TPSSh/6-31G*

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)