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	hartrees
Energy at 0K	-545.436959
Energy at 298.15K	-545.442937
HF Energy	-545.436959
Nuclear repulsion energy	156.833172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3703	3507	36.94
2	A	3575	3387	33.52
3	A	1707	1617	87.65
4	A	1428	1353	337.43
5	A	1078	1021	70.81
6	A	757	717	25.91
7	A	569	539	0.00
8	A	470	446	2.12
9	A	323	306	0.00
10	B	3701	3505	80.27
11	B	3565	3377	93.63
12	B	1668	1580	229.50
13	B	1482	1404	149.92
14	B	1067	1010	8.28
15	B	721	683	304.31
16	B	628	595	103.84
17	B	515	488	341.55
18	B	401	380	2.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.320
S2	0.000	0.000	1.357
N3	0.000	1.151	-1.043
N4	0.000	-1.151	-1.043
H5	0.001	2.027	-0.534
H6	-0.000	1.172	-2.057
H7	-0.001	-2.027	-0.534
H8	0.000	-1.172	-2.057

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6772	1.3594	1.3594	2.0384	2.0953	2.0384	2.0953
S2	1.6772		2.6617	2.6617	2.7722	3.6094	2.7722	3.6094
N3	1.3594	2.6617		2.3029	1.0127	1.0142	3.2190	2.5354
N4	1.3594	2.6617	2.3029		3.2190	2.5354	1.0127	1.0142
H5	2.0384	2.7722	1.0127	3.2190		1.7462	4.0542	3.5434
H6	2.0953	3.6094	1.0142	2.5354	1.7462		3.5434	2.3448
H7	2.0384	2.7722	3.2190	1.0127	4.0542	3.5434		1.7462
H8	2.0953	3.6094	2.5354	1.0142	3.5434	2.3448	1.7462

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.735	C1	N3	H6	123.293
C1	N4	H7	117.735	C1	N4	H8	123.293
S2	C1	N3	122.110	S2	C1	N4	122.110
N3	C1	N4	115.781	H5	N3	H6	118.972
H7	N4	H8	118.972

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: M06-2X/3-21G*

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	0.413
2	S	-0.220
3	N	-0.779
4	N	-0.779
5	H	0.362
6	H	0.321
7	H	0.362
8	H	0.321

	x	y	z	Total
	0.000	0.000	-5.839	5.839
CHELPG
AIM
ESP

<r²>	101.890
(<r²>)^1/2	10.094

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)