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	hartrees
Energy at 0K	-548.169159
Energy at 298.15K	-548.174821
Nuclear repulsion energy	155.340057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3593	3574	12.51
2	A	3456	3438	3.77
3	A	1611	1602	60.99
4	A	1357	1350	293.31
5	A	1029	1024	64.87
6	A	734	730	8.35
7	A	491	488	66.87
8	A	443	441	3.51
9	A	333	331	105.46
10	B	3592	3573	63.07
11	B	3447	3429	23.22
12	B	1584	1575	194.57
13	B	1364	1357	106.48
14	B	1033	1028	20.31
15	B	595	592	4.04
16	B	560	557	128.98
17	B	396	394	276.37
18	B	387	385	14.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.316
S2	0.000	0.000	1.370
N3	-0.090	1.158	-1.066
N4	0.090	-1.158	-1.066
H5	0.000	2.024	-0.540
H6	0.283	1.176	-2.016
H7	0.000	-2.024	-0.540
H8	-0.283	-1.176	-2.016

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6862	1.3828	1.3828	2.0365	2.0860	2.0365	2.0860
S2	1.6862		2.6990	2.6990	2.7831	3.5954	2.7831	3.5954
N3	1.3828	2.6990		2.3234	1.0173	1.0206	3.2269	2.5270
N4	1.3828	2.6990	2.3234		3.2269	2.5270	1.0173	1.0206
H5	2.0365	2.7831	1.0173	3.2269		1.7259	4.0484	3.5351
H6	2.0860	3.5954	1.0206	2.5270	1.7259		3.5351	2.4183
H7	2.0365	2.7831	3.2269	1.0173	4.0484	3.5351		1.7259
H8	2.0860	3.5954	2.5270	1.0206	3.5351	2.4183	1.7259

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.262	C1	N3	H6	119.684
C1	N4	H7	115.262	C1	N4	H8	119.684
S2	C1	N3	122.847	S2	C1	N4	122.847
N3	C1	N4	114.307	H5	N3	H6	115.753
H7	N4	H8	115.753

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: BLYP/6-31+G**

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	-0.087
2	S	-0.227
3	N	-0.432
4	N	-0.432
5	H	0.310
6	H	0.279
7	H	0.310
8	H	0.279

<r²>	104.449
(<r²>)^1/2	10.220

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: BLYP/6-31+G**

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)