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	hartrees
Energy at 0K	-37.132995
Energy at 298.15K	-37.138944
Nuclear repulsion energy	64.818918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3932	3552	39.06
2	A	3802	3435	23.30
3	A	1825	1649	96.88
4	A	1519	1372	361.22
5	A	1139	1029	106.75
6	A	793	717	20.97
7	A	547	495	24.29
8	A	488	441	10.49
9	A	345	312	197.85
10	B	3931	3552	61.49
11	B	3796	3429	81.12
12	B	1800	1626	233.91
13	B	1524	1377	162.69
14	B	1165	1053	20.63
15	B	685	619	19.77
16	B	631	570	120.64
17	B	423	382	41.83
18	B	393	355	393.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.041
S2	0.000	0.000	1.723
N3	-0.094	1.140	-0.688
N4	0.094	-1.140	-0.688
H5	0.000	1.991	-0.179
H6	0.229	1.149	-1.632
H7	0.000	-1.991	-0.179
H8	-0.229	-1.149	-1.632

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6824	1.3562	1.3562	2.0032	2.0428	2.0032	2.0428
S2	1.6824		2.6687	2.6687	2.7538	3.5544	2.7538	3.5544
N3	1.3562	2.6687		2.2874	0.9962	0.9982	3.1734	2.4800
N4	1.3562	2.6687	2.2874		3.1734	2.4800	0.9962	0.9982
H5	2.0032	2.7538	0.9962	3.1734		1.6949	3.9821	3.4679
H6	2.0428	3.5544	0.9982	2.4800	1.6949		3.4679	2.3438
H7	2.0032	2.7538	3.1734	0.9962	3.9821	3.4679		1.6949
H8	2.0428	3.5544	2.4800	0.9982	3.4679	2.3438	1.6949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.923	C1	N3	H6	119.606
C1	N4	H7	115.923	C1	N4	H8	119.606
S2	C1	N3	122.506	S2	C1	N4	122.506
N3	C1	N4	114.988	H5	N3	H6	116.387
H7	N4	H8	116.387

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: HF/CEP-121G*

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	0.324
2	S	-0.534
3	N	-0.664
4	N	-0.664
5	H	0.407
6	H	0.362
7	H	0.407
8	H	0.362

	x	y	z	Total
	0.000	0.000	-5.751	5.751
CHELPG
AIM
ESP

	x	y	z
x	3.754	-0.076	0.000
y	-0.076	5.902	0.000
z	0.000	0.000	8.835

<r²>	70.846
(<r²>)^1/2	8.417

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)