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	hartrees
Energy at 0K	-548.194376
Energy at 298.15K	-548.200161
Nuclear repulsion energy	157.615461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3768	3585	29.39
2	A	3630	3454	13.99
3	A	1670	1589	95.12
4	A	1442	1372	294.84
5	A	1089	1036	43.64
6	A	783	745	11.33
7	A	501	477	23.56
8	A	463	440	9.43
9	A	330	314	129.89
10	B	3768	3585	69.05
11	B	3623	3447	60.53
12	B	1650	1570	260.79
13	B	1474	1402	73.52
14	B	1076	1024	11.40
15	B	646	614	19.24
16	B	595	566	114.36
17	B	404	384	4.59
18	B	391	372	369.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.317
S2	0.000	0.000	1.351
N3	-0.083	1.141	-1.048
N4	0.083	-1.141	-1.048
H5	0.000	1.997	-0.526
H6	0.249	1.157	-1.999
H7	0.000	-1.997	-0.526
H8	-0.249	-1.157	-1.999

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6681	1.3577	1.3577	2.0076	2.0567	2.0076	2.0567
S2	1.6681		2.6578	2.6578	2.7403	3.5531	2.7403	3.5531
N3	1.3577	2.6578		2.2886	1.0055	1.0077	3.1823	2.4930
N4	1.3577	2.6578	2.2886		3.1823	2.4930	1.0055	1.0077
H5	2.0076	2.7403	1.0055	3.1823		1.7141	3.9935	3.4898
H6	2.0567	3.5531	1.0077	2.4930	1.7141		3.4898	2.3670
H7	2.0076	2.7403	3.1823	1.0055	3.9935	3.4898		1.7141
H8	2.0567	3.5531	2.4930	1.0077	3.4898	2.3670	1.7141

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.514	C1	N3	H6	120.073
C1	N4	H7	115.514	C1	N4	H8	120.073
S2	C1	N3	122.559	S2	C1	N4	122.559
N3	C1	N4	114.881	H5	N3	H6	116.734
H7	N4	H8	116.734

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: mPW1PW91/6-31G**

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	0.301
2	S	-0.288
3	N	-0.615
4	N	-0.615
5	H	0.320
6	H	0.289
7	H	0.320
8	H	0.289

	x	y	z	Total
	0.000	0.000	-5.315	5.315
CHELPG
AIM
ESP

<r²>	101.010
(<r²>)^1/2	10.050

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)