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	hartrees
Energy at 0K	-541.827270
Energy at 298.15K	-541.832809
Nuclear repulsion energy	153.446956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3771	3366	0.14
2	A	3560	3177	0.29
3	A	1786	1594	6.59
4	A	1542	1376	130.44
5	A	1159	1034	18.09
6	A	810	723	23.89
7	A	689	615	178.11
8	A	426	380	3.70
9	A	388	346	77.85
10	B	3768	3363	0.20
11	B	3562	3179	3.75
12	B	1764	1574	29.62
13	B	1391	1241	73.37
14	B	1145	1022	17.61
15	B	665	593	330.76
16	B	528	471	80.93
17	B	390	348	7.13
18	B	357	319	1.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.255
S2	0.000	0.000	1.373
N3	0.000	1.186	-1.098
N4	0.000	-1.186	-1.098
H5	0.362	2.016	-0.565
H6	0.582	1.059	-1.965
H7	-0.362	-2.016	-0.565
H8	-0.582	-1.059	-1.965

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6274	1.4552	1.4552	2.0712	2.0943	2.0712	2.0943
S2	1.6274		2.7404	2.7404	2.8194	3.5498	2.8194	3.5498
N3	1.4552	2.7404		2.3724	1.0498	1.0524	3.2658	2.4765
N4	1.4552	2.7404	2.3724		3.2658	2.4765	1.0498	1.0524
H5	2.0712	2.8194	1.0498	3.2658		1.7096	4.0955	3.5078
H6	2.0943	3.5498	1.0524	2.4765	1.7096		3.5078	2.4174
H7	2.0712	2.8194	3.2658	1.0498	4.0955	3.5078		1.7096
H8	2.0943	3.5498	2.4765	1.0524	3.5078	2.4174	1.7096

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	110.500	C1	N3	H6	112.277
C1	N4	H7	110.500	C1	N4	H8	112.277
S2	C1	N3	125.400	S2	C1	N4	125.400
N3	C1	N4	109.201	H5	N3	H6	108.823
H7	N4	H8	108.823

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: B3LYP/STO-3G

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	0.017
2	S	-0.020
3	N	-0.369
4	N	-0.369
5	H	0.188
6	H	0.182
7	H	0.188
8	H	0.182

	x	y	z	Total
	0.000	0.000	-2.070	2.070
CHELPG
AIM
ESP

	x	y	z
x	1.043	0.308	0.000
y	0.308	3.399	0.000
z	0.000	0.000	5.845

<r²>	103.416
(<r²>)^1/2	10.169

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)