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	hartrees
Energy at 0K	-548.169821
Energy at 298.15K	-548.175491
HF Energy	-548.169821
Nuclear repulsion energy	157.328134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3772	3592	44.75
2	A	3638	3464	22.18
3	A	1672	1592	108.19
4	A	1434	1365	387.35
5	A	1079	1028	63.08
6	A	782	745	16.79
7	A	470	447	1.73
8	A	463	441	13.69
9	A	283	269	114.76
10	B	3772	3592	62.43
11	B	3631	3458	77.82
12	B	1647	1569	282.16
13	B	1459	1389	100.68
14	B	1066	1015	11.84
15	B	640	610	0.16
16	B	578	551	58.37
17	B	408	388	1.15
18	B	364	346	408.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.296
S2	0.000	0.000	1.354
N3	0.000	1.144	-1.060
N4	0.000	-1.144	-1.060
H5	0.176	1.994	-0.546
H6	0.419	1.105	-1.979
H7	-0.176	-1.994	-0.546
H8	-0.419	-1.105	-1.979

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6503	1.3751	1.3751	2.0176	2.0563	2.0176	2.0563
S2	1.6503		2.6709	2.6709	2.7598	3.5364	2.7598	3.5364
N3	1.3751	2.6709		2.2876	1.0094	1.0113	3.1850	2.4654
N4	1.3751	2.6709	2.2876		3.1850	2.4654	1.0094	1.0113
H5	2.0176	2.7598	1.0094	3.1850		1.7046	4.0044	3.4664
H6	2.0563	3.5364	1.0113	2.4654	1.7046		3.4664	2.3638
H7	2.0176	2.7598	3.1850	1.0094	4.0044	3.4664		1.7046
H8	2.0563	3.5364	2.4654	1.0113	3.4664	2.3638	1.7046

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.724	C1	N3	H6	118.213
C1	N4	H7	114.724	C1	N4	H8	118.213
S2	C1	N3	123.717	S2	C1	N4	123.717
N3	C1	N4	112.566	H5	N3	H6	115.041
H7	N4	H8	115.041

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: wB97X-D/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	0.039
2	S	-0.309
3	N	-0.513
4	N	-0.513
5	H	0.341
6	H	0.306
7	H	0.341
8	H	0.306

	x	y	z	Total
	0.000	0.000	-5.428	5.428
CHELPG
AIM
ESP

	x	y	z
x	4.933	0.048	0.000
y	0.048	7.310	0.000
z	0.000	0.000	10.083

<r²>	101.921
(<r²>)^1/2	10.096

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: wB97X-D/6-31+G**

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)