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	hartrees
Energy at 0K	-548.019625
Energy at 298.15K	-548.025419
HF Energy	-548.019625
Nuclear repulsion energy	158.051844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3733	3587	25.88
2	A	3603	3462	12.49
3	A	1651	1587	85.87
4	A	1429	1373	276.85
5	A	1080	1038	53.00
6	A	784	753	10.59
7	A	499	480	18.03
8	A	458	440	6.48
9	A	335	322	122.20
10	B	3732	3587	63.19
11	B	3595	3455	52.31
12	B	1630	1567	244.92
13	B	1456	1400	73.49
14	B	1071	1029	16.23
15	B	649	624	6.04
16	B	594	571	71.49
17	B	400	384	2.97
18	B	378	364	323.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.316
S2	0.000	0.000	1.346
N3	0.000	1.143	-1.043
N4	0.000	-1.143	-1.043
H5	0.148	1.987	-0.521
H6	0.318	1.134	-1.998
H7	-0.148	-1.987	-0.521
H8	-0.318	-1.134	-1.998

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6624	1.3544	1.3544	2.0032	2.0531	2.0032	2.0531
S2	1.6624		2.6486	2.6486	2.7310	3.5453	2.7310	3.5453
N3	1.3544	2.6486		2.2854	1.0037	1.0060	3.1766	2.4893
N4	1.3544	2.6486	2.2854		3.1766	2.4893	1.0037	1.0060
H5	2.0032	2.7310	1.0037	3.1766		1.7135	3.9854	3.4843
H6	2.0531	3.5453	1.0060	2.4893	1.7135		3.4843	2.3560
H7	2.0032	2.7310	3.1766	1.0037	3.9854	3.4843		1.7135
H8	2.0531	3.5453	2.4893	1.0060	3.4843	2.3560	1.7135

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.518	C1	N3	H6	120.150
C1	N4	H7	115.518	C1	N4	H8	120.150
S2	C1	N3	122.467	S2	C1	N4	122.467
N3	C1	N4	115.066	H5	N3	H6	116.987
H7	N4	H8	116.987

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: HSEh1PBE/cc-pVTZ

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	0.170
2	S	-0.403
3	N	-0.203
4	N	-0.203
5	H	0.176
6	H	0.144
7	H	0.176
8	H	0.144

	x	y	z	Total
	0.000	0.000	-5.121	5.121
CHELPG
AIM
ESP

	x	y	z
x	4.182	0.159	0.000
y	0.159	7.103	0.000
z	0.000	0.000	9.804

<r²>	100.765
(<r²>)^1/2	10.038

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)