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	hartrees
Energy at 0K	-546.649107
Energy at 298.15K	-546.654738
Nuclear repulsion energy	158.708449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3973	3598	65.07
2	A	3838	3475	35.85
3	A	1803	1632	105.38
4	A	1522	1378	360.42
5	A	1149	1041	77.52
6	A	797	722	35.37
7	A	518	469	0.20
8	A	495	448	3.72
9	A	156	141	34.05
10	B	3972	3596	78.21
11	B	3829	3467	111.91
12	B	1775	1607	274.84
13	B	1560	1412	144.14
14	B	1141	1033	13.56
15	B	723	655	4.82
16	B	653	592	28.65
17	B	428	387	3.66
18	B	310	281	438.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.327
S2	0.000	0.000	1.348
N3	-0.042	1.133	-1.035
N4	0.042	-1.133	-1.035
H5	0.000	1.988	-0.538
H6	0.087	1.147	-2.019
H7	0.000	-1.988	-0.538
H8	-0.087	-1.147	-2.019

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6754	1.3367	1.3367	1.9993	2.0454	1.9993	2.0454
S2	1.6754		2.6394	2.6394	2.7402	3.5578	2.7402	3.5578
N3	1.3367	2.6394		2.2675	0.9904	0.9917	3.1609	2.4834
N4	1.3367	2.6394	2.2675		3.1609	2.4834	0.9904	0.9917
H5	1.9993	2.7402	0.9904	3.1609		1.7054	3.9764	3.4686
H6	2.0454	3.5578	0.9917	2.4834	1.7054		3.4686	2.3008
H7	1.9993	2.7402	3.1609	0.9904	3.9764	3.4686		1.7054
H8	2.0454	3.5578	2.4834	0.9917	3.4686	2.3008	1.7054

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.669	C1	N3	H6	122.217
C1	N4	H7	117.669	C1	N4	H8	122.217
S2	C1	N3	121.984	S2	C1	N4	121.984
N3	C1	N4	116.031	H5	N3	H6	118.718
H7	N4	H8	118.718

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: HF/6-31G(2df,p)

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	0.500
2	S	-0.547
3	N	-0.612
4	N	-0.612
5	H	0.333
6	H	0.301
7	H	0.333
8	H	0.301

	x	y	z	Total
	0.000	0.000	-6.110	6.110
CHELPG
AIM
ESP

	x	y	z
x	3.725	-0.037	0.000
y	-0.037	6.021	0.000
z	0.000	0.000	8.347

<r²>	100.394
(<r²>)^1/2	10.020

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)