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	hartrees
Energy at 0K	-548.248853
Energy at 298.15K	-548.254686
Nuclear repulsion energy	156.606673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3666	3556	17.39
2	A	3532	3426	4.94
3	A	1623	1574	73.05
4	A	1413	1371	219.94
5	A	1073	1041	53.23
6	A	769	746	6.79
7	A	525	510	53.00
8	A	453	439	6.35
9	A	368	357	128.22
10	B	3666	3556	61.85
11	B	3525	3420	35.30
12	B	1605	1557	211.12
13	B	1436	1393	72.56
14	B	1074	1042	18.21
15	B	637	617	31.30
16	B	582	564	109.68
17	B	401	389	162.69
18	B	395	383	105.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.318
S2	0.000	0.000	1.359
N3	0.000	1.152	-1.056
N4	0.000	-1.152	-1.056
H5	0.191	1.994	-0.525
H6	0.383	1.131	-1.998
H7	-0.191	-1.994	-0.525
H8	-0.383	-1.131	-1.998

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6770	1.3687	1.3687	2.0142	2.0609	2.0142	2.0609
S2	1.6770		2.6762	2.6762	2.7504	3.5628	2.7504	3.5628
N3	1.3687	2.6762		2.3048	1.0136	1.0165	3.1970	2.4995
N4	1.3687	2.6762	2.3048		3.1970	2.4995	1.0136	1.0165
H5	2.0142	2.7504	1.0136	3.1970		1.7175	4.0070	3.5023
H6	2.0609	3.5628	1.0165	2.4995	1.7175		3.5023	2.3885
H7	2.0142	2.7504	3.1970	1.0136	4.0070	3.5023		1.7175
H8	2.0609	3.5628	2.4995	1.0165	3.5023	2.3885	1.7175

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.633	C1	N3	H6	118.811
C1	N4	H7	114.633	C1	N4	H8	118.811
S2	C1	N3	122.647	S2	C1	N4	122.647
N3	C1	N4	114.706	H5	N3	H6	115.564
H7	N4	H8	115.564

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: B3LYP/cc-pVDZ

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	0.028
2	S	-0.315
3	N	-0.061
4	N	-0.061
5	H	0.113
6	H	0.091
7	H	0.113
8	H	0.091

	x	y	z	Total
	0.000	0.000	-4.913	4.913
CHELPG
AIM
ESP

	x	y	z
x	2.979	0.241	0.000
y	0.241	6.214	0.000
z	0.000	0.000	9.168

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)