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	hartrees
Energy at 0K	-548.123817
Energy at 298.15K	-548.129796
Nuclear repulsion energy	155.738565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3794	3591	25.00
2	A	3647	3452	18.66
3	A	1723	1631	90.11
4	A	1457	1379	319.50
5	A	1101	1042	39.69
6	A	737	698	19.86
7	A	603	571	0.00
8	A	460	436	2.74
9	A	312	295	0.00
10	B	3792	3589	75.56
11	B	3638	3444	65.62
12	B	1690	1600	286.31
13	B	1534	1452	120.88
14	B	1082	1024	7.28
15	B	711	673	441.37
16	B	640	606	76.78
17	B	518	491	275.16
18	B	395	374	1.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.344
S2	0.000	0.000	1.378
N3	0.000	1.152	-1.056
N4	0.000	-1.152	-1.056
H5	-0.000	2.016	-0.545
H6	0.001	1.184	-2.062
H7	0.000	-2.016	-0.545
H8	-0.001	-1.184	-2.062

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.7224	1.3539	1.3539	2.0263	2.0860	2.0263	2.0860
S2	1.7224		2.6928	2.6928	2.7867	3.6380	2.7867	3.6380
N3	1.3539	2.6928		2.3036	1.0039	1.0064	3.2089	2.5430
N4	1.3539	2.6928	2.3036		3.2089	2.5430	1.0039	1.0064
H5	2.0263	2.7867	1.0039	3.2089		1.7299	4.0326	3.5412
H6	2.0860	3.6380	1.0064	2.5430	1.7299		3.5412	2.3676
H7	2.0263	2.7867	3.2089	1.0039	4.0326	3.5412		1.7299
H8	2.0860	3.6380	2.5430	1.0064	3.5412	2.3676	1.7299

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.728	C1	N3	H6	123.535
C1	N4	H7	117.728	C1	N4	H8	123.535
S2	C1	N3	121.712	S2	C1	N4	121.712
N3	C1	N4	116.577	H5	N3	H6	118.737
H7	N4	H8	118.737

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: mPW1PW91/6-31G

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	0.198
2	S	-0.133
3	N	-0.757
4	N	-0.757
5	H	0.380
6	H	0.344
7	H	0.380
8	H	0.344

	x	y	z	Total
	0.000	0.000	-6.184	6.184
CHELPG
AIM
ESP

<r²>	103.507
(<r²>)^1/2	10.174

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: mPW1PW91/6-31G

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)