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	hartrees
Energy at 0K	-548.240249
Energy at 298.15K	-548.245975
HF Energy	-548.240249
Nuclear repulsion energy	156.797467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3699	3560	21.56
2	A	3561	3427	8.32
3	A	1664	1602	76.88
4	A	1411	1358	324.84
5	A	1068	1028	61.56
6	A	764	736	10.49
7	A	495	476	44.60
8	A	449	432	4.62
9	A	331	319	123.76
10	B	3698	3560	64.25
11	B	3554	3420	40.96
12	B	1638	1576	220.26
13	B	1426	1373	110.00
14	B	1061	1022	16.96
15	B	618	595	0.82
16	B	583	561	113.49
17	B	393	379	7.46
18	B	390	375	330.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.297
S2	0.000	0.000	1.357
N3	0.000	1.149	-1.062
N4	0.000	-1.149	-1.062
H5	0.181	1.998	-0.543
H6	0.423	1.115	-1.983
H7	-0.181	-1.998	-0.543
H8	-0.423	-1.115	-1.983

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6537	1.3809	1.3809	2.0213	2.0653	2.0213	2.0653
S2	1.6537		2.6783	2.6783	2.7630	3.5465	2.7630	3.5465
N3	1.3809	2.6783		2.2986	1.0114	1.0141	3.1950	2.4804
N4	1.3809	2.6783	2.2986		3.1950	2.4804	1.0114	1.0141
H5	2.0213	2.7630	1.0114	3.1950		1.7068	4.0125	3.4826
H6	2.0653	3.5465	1.0141	2.4804	1.7068		3.4826	2.3846
H7	2.0213	2.7630	3.1950	1.0114	4.0125	3.4826		1.7068
H8	2.0653	3.5465	2.4804	1.0141	3.4826	2.3846	1.7068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.438	C1	N3	H6	118.353
C1	N4	H7	114.438	C1	N4	H8	118.353
S2	C1	N3	123.667	S2	C1	N4	123.667
N3	C1	N4	112.665	H5	N3	H6	114.838
H7	N4	H8	114.838

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: TPSSh/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	-0.036
2	S	-0.292
3	N	-0.465
4	N	-0.465
5	H	0.331
6	H	0.298
7	H	0.331
8	H	0.298

	x	y	z
x	4.974	0.086	0.000
y	0.086	7.637	0.000
z	0.000	0.000	10.414

<r²>	102.487
(<r²>)^1/2	10.124

All results from a given calculation for NH2CSNH2 (Thiourea)

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

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)