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	hartrees
Energy at 0K	-547.863962
Energy at 298.15K	-547.869726
Nuclear repulsion energy	156.223865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3627	3577	12.43
2	A	3487	3439	2.51
3	A	1605	1583	68.25
4	A	1386	1367	237.30
5	A	1052	1037	36.09
6	A	754	744	6.73
7	A	519	512	74.53
8	A	444	438	8.87
9	A	363	358	104.71
10	B	3626	3576	58.86
11	B	3479	3431	28.62
12	B	1584	1562	211.84
13	B	1412	1393	62.40
14	B	1044	1029	14.13
15	B	616	607	48.93
16	B	576	568	137.02
17	B	410	404	270.69
18	B	388	383	3.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.317
S2	0.000	0.000	1.361
N3	0.000	1.156	-1.060
N4	0.000	-1.156	-1.060
H5	0.177	2.000	-0.523
H6	0.399	1.138	-1.998
H7	-0.177	-2.000	-0.523
H8	-0.399	-1.138	-1.998

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6782	1.3739	1.3739	2.0181	2.0687	2.0181	2.0687
S2	1.6782		2.6830	2.6830	2.7534	3.5690	2.7534	3.5690
N3	1.3739	2.6830		2.3113	1.0160	1.0192	3.2056	2.5098
N4	1.3739	2.6830	2.3113		3.2056	2.5098	1.0160	1.0192
H5	2.0181	2.7534	1.0160	3.2056		1.7224	4.0152	3.5146
H6	2.0687	3.5690	1.0192	2.5098	1.7224		3.5146	2.4116
H7	2.0181	2.7534	3.2056	1.0160	4.0152	3.5146		1.7224
H8	2.0687	3.5690	2.5098	1.0192	3.5146	2.4116	1.7224

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.389	C1	N3	H6	118.889
C1	N4	H7	114.389	C1	N4	H8	118.889
S2	C1	N3	122.742	S2	C1	N4	122.742
N3	C1	N4	114.516	H5	N3	H6	115.618
H7	N4	H8	115.618

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: PBEPBE/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	0.251
2	S	-0.269
3	N	-0.556
4	N	-0.556
5	H	0.298
6	H	0.268
7	H	0.298
8	H	0.268

	x	y	z	Total
	0.000	0.000	-4.998	4.998
CHELPG
AIM
ESP

	x	y	z
x	3.074	0.206	0.000
y	0.206	6.365	0.000
z	0.000	0.000	9.564

<r²>	102.466
(<r²>)^1/2	10.123

All results from a given calculation for NH2CSNH2 (Thiourea)

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

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)