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	hartrees
Energy at 0K	-548.325029
Energy at 298.15K	-548.330696
HF Energy	-548.325029
Nuclear repulsion energy	157.393750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3696	3576	24.74
2	A	3570	3454	13.10
3	A	1652	1598	74.02
4	A	1402	1357	298.44
5	A	1062	1027	73.46
6	A	764	739	13.95
7	A	471	456	8.63
8	A	458	443	3.86
9	A	290	280	100.06
10	B	3695	3575	65.27
11	B	3561	3445	46.03
12	B	1626	1573	212.69
13	B	1424	1378	100.26
14	B	1061	1026	19.90
15	B	638	618	0.34
16	B	583	564	49.51
17	B	398	385	2.51
18	B	353	342	325.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.324
S2	0.000	0.000	1.354
N3	0.000	1.148	-1.042
N4	0.000	-1.148	-1.042
H5	0.097	2.009	-0.534
H6	0.200	1.160	-2.028
H7	-0.097	-2.009	-0.534
H8	-0.200	-1.160	-2.028

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6775	1.3545	1.3545	2.0223	2.0714	2.0223	2.0714
S2	1.6775		2.6567	2.6567	2.7586	3.5809	2.7586	3.5809
N3	1.3545	2.6567		2.2968	1.0039	1.0064	3.1995	2.5184
N4	1.3545	2.6567	2.2968		3.1995	2.5184	1.0039	1.0064
H5	2.0223	2.7586	1.0039	3.1995		1.7213	4.0227	3.5162
H6	2.0714	3.5809	1.0064	2.5184	1.7213		3.5162	2.3547
H7	2.0223	2.7586	3.1995	1.0039	4.0227	3.5162		1.7213
H8	2.0714	3.5809	2.5184	1.0064	3.5162	2.3547	1.7213

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.309	C1	N3	H6	121.966
C1	N4	H7	117.309	C1	N4	H8	121.966
S2	C1	N3	122.017	S2	C1	N4	122.017
N3	C1	N4	115.965	H5	N3	H6	117.794
H7	N4	H8	117.794

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: B3LYPultrafine/aug-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	0.311
2	S	-0.344
3	N	-0.130
4	N	-0.130
5	H	0.081
6	H	0.065
7	H	0.081
8	H	0.065

	x	y	z	Total
	0.000	0.000	-5.047	5.047
CHELPG
AIM
ESP

	x	y	z
x	6.133	0.103	0.000
y	0.103	8.931	0.000
z	0.000	0.000	11.086

<r²>	102.035
(<r²>)^1/2	10.101

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)