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	hartrees
Energy at 0K	-546.459136
Energy at 298.15K	-546.464785
Nuclear repulsion energy	157.860786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3620	3582	25.12
2	A	3491	3455	12.59
3	A	1574	1557	125.08
4	A	1388	1373	257.10
5	A	1053	1042	25.65
6	A	769	761	10.17
7	A	468	463	20.39
8	A	446	441	10.69
9	A	301	297	113.09
10	B	3619	3581	72.86
11	B	3481	3444	52.12
12	B	1570	1554	310.94
13	B	1435	1420	14.13
14	B	1017	1006	8.39
15	B	622	615	6.33
16	B	575	569	94.71
17	B	392	388	16.72
18	B	372	368	327.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.318
S2	0.000	0.000	1.347
N3	0.000	1.141	-1.044
N4	0.000	-1.141	-1.044
H5	0.112	1.997	-0.509
H6	0.334	1.139	-2.005
H7	-0.112	-1.997	-0.509
H8	-0.334	-1.139	-2.005

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6642	1.3521	1.3521	2.0092	2.0633	2.0092	2.0633
S2	1.6642		2.6485	2.6485	2.7284	3.5559	2.7284	3.5559
N3	1.3521	2.6485		2.2812	1.0156	1.0179	3.1847	2.4965
N4	1.3521	2.6485	2.2812		3.1847	2.4965	1.0156	1.0179
H5	2.0092	2.7284	1.0156	3.1847		1.7388	4.0001	3.5030
H6	2.0633	3.5559	1.0179	2.4965	1.7388		3.5030	2.3739
H7	2.0092	2.7284	3.1847	1.0156	4.0001	3.5030		1.7388
H8	2.0633	3.5559	2.4965	1.0179	3.5030	2.3739	1.7388

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.377	C1	N3	H6	120.393
C1	N4	H7	115.377	C1	N4	H8	120.393
S2	C1	N3	122.480	S2	C1	N4	122.480
N3	C1	N4	115.039	H5	N3	H6	117.535
H7	N4	H8	117.535

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: SVWN/6-311G**

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	0.053
2	S	-0.215
3	N	-0.436
4	N	-0.436
5	H	0.282
6	H	0.235
7	H	0.282
8	H	0.235

	x	y	z	Total
	0.000	0.000	-5.257	5.257
CHELPG
AIM
ESP

	x	y	z
x	3.254	0.161	0.000
y	0.161	6.768	0.000
z	0.000	0.000	10.082

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: SVWN/6-311G**

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)