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	hartrees
Energy at 0K	-547.952352
Energy at 298.15K	-547.958120
Nuclear repulsion energy	156.719637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3602	3577	11.59
2	A	3472	3448	2.67
3	A	1592	1581	61.28
4	A	1375	1366	227.88
5	A	1043	1036	45.78
6	A	755	750	6.49
7	A	511	507	59.41
8	A	440	437	7.67
9	A	365	363	104.74
10	B	3601	3577	55.45
11	B	3464	3440	24.46
12	B	1569	1558	201.28
13	B	1395	1386	66.45
14	B	1040	1033	18.48
15	B	617	613	19.08
16	B	572	568	100.84
17	B	399	396	257.89
18	B	385	382	3.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.316
S2	0.000	0.000	1.356
N3	0.000	1.154	-1.055
N4	0.000	-1.154	-1.055
H5	0.173	1.997	-0.520
H6	0.382	1.139	-1.997
H7	-0.173	-1.997	-0.520
H8	-0.382	-1.139	-1.997

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6714	1.3701	1.3701	2.0143	2.0660	2.0143	2.0660
S2	1.6714		2.6724	2.6724	2.7446	3.5611	2.7446	3.5611
N3	1.3701	2.6724		2.3073	1.0132	1.0164	3.1999	2.5076
N4	1.3701	2.6724	2.3073		3.1999	2.5076	1.0132	1.0164
H5	2.0143	2.7446	1.0132	3.1999		1.7208	4.0079	3.5098
H6	2.0660	3.5611	1.0164	2.5076	1.7208		3.5098	2.4021
H7	2.0143	2.7446	3.1999	1.0132	4.0079	3.5098		1.7208
H8	2.0660	3.5611	2.5076	1.0164	3.5098	2.4021	1.7208

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.547	C1	N3	H6	119.183
C1	N4	H7	114.547	C1	N4	H8	119.183
S2	C1	N3	122.650	S2	C1	N4	122.650
N3	C1	N4	114.700	H5	N3	H6	115.954
H7	N4	H8	115.954

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: PBEPBE/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	0.150
2	S	-0.370
3	N	-0.190
4	N	-0.190
5	H	0.164
6	H	0.136
7	H	0.164
8	H	0.136

	x	y	z	Total
	0.000	0.000	-4.799	4.799
CHELPG
AIM
ESP

	x	y	z
x	4.287	0.231	0.000
y	0.231	7.574	0.000
z	0.000	0.000	10.331

<r²>	102.195
(<r²>)^1/2	10.109

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)