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	hartrees
Energy at 0K	-548.225398
Energy at 298.15K	-548.231117
HF Energy	-548.225398
Nuclear repulsion energy	157.092980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3636	3588	13.23
2	A	3504	3458	3.42
3	A	1618	1597	58.44
4	A	1376	1359	273.86
5	A	1044	1030	64.05
6	A	757	747	8.14
7	A	489	483	41.22
8	A	450	444	3.69
9	A	340	335	108.14
10	B	3635	3588	56.09
11	B	3495	3450	22.76
12	B	1592	1571	186.08
13	B	1385	1367	87.70
14	B	1046	1032	21.67
15	B	619	611	4.01
16	B	567	560	84.93
17	B	394	389	3.79
18	B	381	376	272.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.311
S2	0.000	0.000	1.352
N3	0.000	1.152	-1.051
N4	0.000	-1.152	-1.051
H5	0.162	1.998	-0.528
H6	0.358	1.138	-1.997
H7	-0.162	-1.998	-0.528
H8	-0.358	-1.138	-1.997

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6636	1.3692	1.3692	2.0168	2.0656	2.0168	2.0656
S2	1.6636		2.6656	2.6656	2.7492	3.5559	2.7492	3.5559
N3	1.3692	2.6656		2.3037	1.0083	1.0114	3.1976	2.5034
N4	1.3692	2.6656	2.3037		3.1976	2.5034	1.0083	1.0114
H5	2.0168	2.7492	1.0083	3.1976		1.7134	4.0101	3.5025
H6	2.0656	3.5559	1.0114	2.5034	1.7134		3.5025	2.3862
H7	2.0168	2.7492	3.1976	1.0083	4.0101	3.5025		1.7134
H8	2.0656	3.5559	2.5034	1.0114	3.5025	2.3862	1.7134

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.330	C1	N3	H6	118.241
C1	N4	H7	114.330	C1	N4	H8	118.241
S2	C1	N3	123.586	S2	C1	N4	123.586
N3	C1	N4	112.828	H5	N3	H6	114.842
H7	N4	H8	114.842

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.843
2	S	-0.324
3	N	-0.627
4	N	-0.627
5	H	0.193
6	H	0.174
7	H	0.193
8	H	0.174

	x	y	z	Total
	0.000	0.000	-4.748	4.748
CHELPG
AIM
ESP

	x	y	z
x	5.991	0.133	0.000
y	0.133	8.846	0.000
z	0.000	0.000	11.171

<r²>	102.119
(<r²>)^1/2	10.105

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)