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	hartrees
Energy at 0K	-546.428070
Energy at 298.15K	-546.433517
Nuclear repulsion energy	157.458922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3616	3589	29.02
2	A	3477	3450	9.58
3	A	1560	1548	132.76
4	A	1381	1371	239.84
5	A	1045	1037	22.61
6	A	772	766	10.11
7	A	449	445	0.61
8	A	435	432	4.68
9	A	214	212	70.22
10	B	3615	3588	71.56
11	B	3466	3440	45.46
12	B	1564	1552	322.53
13	B	1419	1408	5.61
14	B	997	989	11.94
15	B	619	614	0.66
16	B	576	572	34.04
17	B	384	381	3.12
18	B	322	319	326.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.319
S2	0.000	0.000	1.349
N3	0.000	1.146	-1.042
N4	0.000	-1.146	-1.042
H5	0.095	2.009	-0.509
H6	0.258	1.156	-2.029
H7	-0.095	-2.009	-0.509
H8	-0.258	-1.156	-2.029

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6678	1.3547	1.3547	2.0203	2.0800	2.0203	2.0800
S2	1.6678		2.6509	2.6509	2.7382	3.5794	2.7382	3.5794
N3	1.3547	2.6509		2.2918	1.0186	1.0207	3.2010	2.5176
N4	1.3547	2.6509	2.2918		3.2010	2.5176	1.0186	1.0207
H5	2.0203	2.7382	1.0186	3.2010		1.7508	4.0226	3.5284
H6	2.0800	3.5794	1.0207	2.5176	1.7508		3.5284	2.3681
H7	2.0203	2.7382	3.2010	1.0186	4.0226	3.5284		1.7508
H8	2.0800	3.5794	2.5176	1.0207	3.5284	2.3681	1.7508

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.976	C1	N3	H6	121.600
C1	N4	H7	115.976	C1	N4	H8	121.600
S2	C1	N3	122.236	S2	C1	N4	122.236
N3	C1	N4	115.529	H5	N3	H6	118.308
H7	N4	H8	118.308

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: SVWN/aug-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	0.331
2	S	-0.253
3	N	0.063
4	N	0.063
5	H	0.016
6	H	-0.119
7	H	0.016
8	H	-0.119

	x	y	z	Total
	0.000	0.000	-5.084	5.084
CHELPG
AIM
ESP

	x	y	z
x	6.083	0.102	0.000
y	0.102	9.110	0.000
z	0.000	0.000	11.387

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: SVWN/aug-cc-pVDZ

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)