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	hartrees
Energy at 0K	-548.173681
Energy at 298.15K	-548.179497
Nuclear repulsion energy	157.412745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3720	3581	13.29
2	A	3591	3457	8.33
3	A	1696	1633	78.14
4	A	1432	1378	311.90
5	A	1086	1046	62.22
6	A	774	746	10.59
7	A	508	489	55.62
8	A	464	447	11.12
9	A	345	332	146.44
10	B	3719	3580	55.15
11	B	3584	3450	39.65
12	B	1671	1609	219.06
13	B	1459	1404	102.79
14	B	1086	1046	12.54
15	B	637	613	22.89
16	B	591	569	143.17
17	B	405	390	43.13
18	B	400	385	301.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.316
S2	0.000	0.000	1.353
N3	-0.084	1.142	-1.051
N4	0.084	-1.142	-1.051
H5	0.000	1.999	-0.531
H6	0.282	1.158	-1.991
H7	0.000	-1.999	-0.531
H8	-0.282	-1.158	-1.991

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6688	1.3607	1.3607	2.0106	2.0562	2.0106	2.0562
S2	1.6688		2.6628	2.6628	2.7474	3.5504	2.7474	3.5504
N3	1.3607	2.6628		2.2897	1.0058	1.0089	3.1846	2.4924
N4	1.3607	2.6628	2.2897		3.1846	2.4924	1.0058	1.0089
H5	2.0106	2.7474	1.0058	3.1846		1.7081	3.9980	3.4895
H6	2.0562	3.5504	1.0089	2.4924	1.7081		3.4895	2.3836
H7	2.0106	2.7474	3.1846	1.0058	3.9980	3.4895		1.7081
H8	2.0562	3.5504	2.4924	1.0089	3.4895	2.3836	1.7081

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.527	C1	N3	H6	119.656
C1	N4	H7	115.527	C1	N4	H8	119.656
S2	C1	N3	122.712	S2	C1	N4	122.712
N3	C1	N4	114.575	H5	N3	H6	115.949
H7	N4	H8	115.949

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: B3PW91/6-311G*

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	0.255
2	S	-0.244
3	N	-0.749
4	N	-0.749
5	H	0.397
6	H	0.346
7	H	0.397
8	H	0.346

	x	y	z	Total
	0.000	0.000	-5.245	5.245
CHELPG
AIM
ESP

<r²>	101.623
(<r²>)^1/2	10.081

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)