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	hartrees
Energy at 0K	-548.251457
Energy at 298.15K	-548.257105
HF Energy	-548.251457
Nuclear repulsion energy	157.923352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3748	3585	39.21
2	A	3622	3465	18.92
3	A	1662	1589	93.81
4	A	1426	1364	339.75
5	A	1075	1028	70.90
6	A	782	748	17.61
7	A	468	448	0.08
8	A	464	444	6.49
9	A	264	253	89.93
10	B	3748	3585	52.61
11	B	3616	3459	69.07
12	B	1637	1566	253.84
13	B	1454	1390	90.17
14	B	1064	1018	16.56
15	B	656	628	0.11
16	B	588	563	34.08
17	B	403	386	1.98
18	B	337	322	351.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.297
S2	0.000	0.000	1.348
N3	0.000	1.141	-1.055
N4	0.000	-1.141	-1.055
H5	0.180	1.985	-0.539
H6	0.417	1.101	-1.971
H7	-0.180	-1.985	-0.539
H8	-0.417	-1.101	-1.971

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6446	1.3702	1.3702	2.0083	2.0463	2.0083	2.0463
S2	1.6446		2.6601	2.6601	2.7452	3.5211	2.7452	3.5211
N3	1.3702	2.6601		2.2826	1.0054	1.0071	3.1741	2.4574
N4	1.3702	2.6601	2.2826		3.1741	2.4574	1.0054	1.0071
H5	2.0083	2.7452	1.0054	3.1741		1.6992	3.9872	3.4539
H6	2.0463	3.5211	1.0071	2.4574	1.6992		3.4539	2.3540
H7	2.0083	2.7452	3.1741	1.0054	3.9872	3.4539		1.6992
H8	2.0463	3.5211	2.4574	1.0071	3.4539	2.3540	1.6992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.560	C1	N3	H6	118.002
C1	N4	H7	114.560	C1	N4	H8	118.002
S2	C1	N3	123.595	S2	C1	N4	123.595
N3	C1	N4	112.810	H5	N3	H6	115.202
H7	N4	H8	115.202

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: wB97X-D/aug-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	0.356
2	S	-0.361
3	N	-0.124
4	N	-0.124
5	H	0.067
6	H	0.061
7	H	0.067
8	H	0.061

	x	y	z	Total
	0.000	0.000	-5.310	5.310
CHELPG
AIM
ESP

	x	y	z
x	6.082	0.063	0.000
y	0.063	8.645	0.000
z	0.000	0.000	10.700

<r²>	101.198
(<r²>)^1/2	10.060

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)