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	hartrees
Energy at 0K	-546.466062
Energy at 298.15K	-546.471658
HF Energy	-546.466062
Nuclear repulsion energy	157.868590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3617	3576	28.76
2	A	3486	3446	11.31
3	A	1574	1556	117.62
4	A	1387	1372	256.11
5	A	1048	1036	25.16
6	A	770	761	8.87
7	A	462	456	10.43
8	A	445	440	6.67
9	A	274	271	91.88
10	B	3616	3574	77.15
11	B	3475	3435	48.04
12	B	1564	1546	339.64
13	B	1431	1414	19.98
14	B	1009	998	11.32
15	B	617	610	0.61
16	B	575	568	61.11
17	B	389	385	7.06
18	B	364	359	357.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.318
S2	0.000	0.000	1.346
N3	0.000	1.141	-1.041
N4	0.000	-1.141	-1.041
H5	0.093	2.001	-0.510
H6	0.291	1.151	-2.016
H7	-0.093	-2.001	-0.510
H8	-0.291	-1.151	-2.016

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6646	1.3508	1.3508	2.0125	2.0717	2.0125	2.0717
S2	1.6646		2.6463	2.6463	2.7314	3.5660	2.7314	3.5660
N3	1.3508	2.6463		2.2821	1.0152	1.0175	3.1882	2.5074
N4	1.3508	2.6463	2.2821		3.1882	2.5074	1.0152	1.0175
H5	2.0125	2.7314	1.0152	3.1882		1.7409	4.0067	3.5142
H6	2.0717	3.5660	1.0175	2.5074	1.7409		3.5142	2.3736
H7	2.0125	2.7314	3.1882	1.0152	4.0067	3.5142		1.7409
H8	2.0717	3.5660	2.5074	1.0175	3.5142	2.3736	1.7409

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.827	C1	N3	H6	121.391
C1	N4	H7	115.827	C1	N4	H8	121.391
S2	C1	N3	122.362	S2	C1	N4	122.362
N3	C1	N4	115.275	H5	N3	H6	117.839
H7	N4	H8	117.839

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: SVWN/TZVP

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	0.004
2	S	-0.250
3	N	-0.400
4	N	-0.400
5	H	0.278
6	H	0.245
7	H	0.278
8	H	0.245

	x	y	z	Total
	0.000	0.000	-5.099	5.099
CHELPG
AIM
ESP

	x	y	z
x	4.256	0.135	0.000
y	0.135	7.208	0.000
z	0.000	0.000	10.215

<r²>	101.111
(<r²>)^1/2	10.055

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: SVWN/TZVP

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)