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	hartrees
Energy at 0K	-548.179497
Energy at 298.15K	-548.185353
Nuclear repulsion energy	157.729264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3737	3547	22.43
2	A	3607	3425	12.49
3	A	1688	1602	86.35
4	A	1451	1377	291.75
5	A	1096	1040	47.37
6	A	787	747	9.30
7	A	531	504	58.16
8	A	459	436	10.25
9	A	364	346	136.27
10	B	3736	3547	66.99
11	B	3601	3418	53.87
12	B	1666	1582	238.19
13	B	1474	1400	85.73
14	B	1089	1033	12.11
15	B	647	614	52.67
16	B	599	568	139.36
17	B	416	395	329.02
18	B	402	381	2.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.313
S2	0.000	0.000	1.349
N3	0.000	1.143	-1.049
N4	0.000	-1.143	-1.049
H5	0.160	1.989	-0.527
H6	0.372	1.128	-1.987
H7	-0.160	-1.989	-0.527
H8	-0.372	-1.128	-1.987

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6622	1.3594	1.3594	2.0068	2.0530	2.0068	2.0530
S2	1.6622		2.6566	2.6566	2.7387	3.5416	2.7387	3.5416
N3	1.3594	2.6566		2.2860	1.0070	1.0096	3.1793	2.4857
N4	1.3594	2.6566	2.2860		3.1793	2.4857	1.0070	1.0096
H5	2.0068	2.7387	1.0070	3.1793		1.7085	3.9909	3.4835
H6	2.0530	3.5416	1.0096	2.4857	1.7085		3.4835	2.3766
H7	2.0068	2.7387	3.1793	1.0070	3.9909	3.4835		1.7085
H8	2.0530	3.5416	2.4857	1.0096	3.4835	2.3766	1.7085

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.191	C1	N3	H6	119.401
C1	N4	H7	115.191	C1	N4	H8	119.401
S2	C1	N3	122.773	S2	C1	N4	122.773
N3	C1	N4	114.455	H5	N3	H6	115.819
H7	N4	H8	115.819

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: B1B95/6-31G*

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	0.305
2	S	-0.283
3	N	-0.736
4	N	-0.736
5	H	0.378
6	H	0.347
7	H	0.378
8	H	0.347

	x	y	z	Total
	0.000	0.000	-5.128	5.128
CHELPG
AIM
ESP

	x	y	z
x	2.967	0.147	0.000
y	0.147	5.930	0.000
z	0.000	0.000	9.051

<r²>	100.847
(<r²>)^1/2	10.042

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)