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	hartrees
Energy at 0K	-548.109373
Energy at 298.15K	-548.115217
HF Energy	-548.109373
Nuclear repulsion energy	157.396381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3723	3525	33.26
2	A	3600	3410	22.90
3	A	1688	1598	96.16
4	A	1441	1365	321.03
5	A	1093	1035	57.52
6	A	777	736	13.31
7	A	525	497	47.78
8	A	470	445	11.17
9	A	355	336	160.35
10	B	3723	3525	72.44
11	B	3594	3404	78.61
12	B	1667	1578	254.37
13	B	1472	1394	92.13
14	B	1089	1032	10.69
15	B	643	609	33.81
16	B	604	572	143.34
17	B	411	389	343.14
18	B	401	380	29.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.314
S2	0.000	0.000	1.354
N3	0.000	1.143	-1.051
N4	0.000	-1.143	-1.051
H5	0.159	1.994	-0.532
H6	0.356	1.125	-1.998
H7	-0.159	-1.994	-0.532
H8	-0.356	-1.125	-1.998

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6673	1.3608	1.3608	2.0126	2.0571	2.0126	2.0571
S2	1.6673		2.6631	2.6631	2.7493	3.5537	2.7493	3.5537
N3	1.3608	2.6631		2.2869	1.0096	1.0117	3.1846	2.4842
N4	1.3608	2.6631	2.2869		3.1846	2.4842	1.0096	1.0117
H5	2.0126	2.7493	1.0096	3.1846		1.7159	4.0015	3.4855
H6	2.0571	3.5537	1.0117	2.4842	1.7159		3.4855	2.3608
H7	2.0126	2.7493	3.1846	1.0096	4.0015	3.4855		1.7159
H8	2.0571	3.5537	2.4842	1.0117	3.4855	2.3608	1.7159

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.424	C1	N3	H6	119.509
C1	N4	H7	115.424	C1	N4	H8	119.509
S2	C1	N3	122.833	S2	C1	N4	122.833
N3	C1	N4	114.334	H5	N3	H6	116.184
H7	N4	H8	116.184

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: M06-2X/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	0.331
2	S	-0.288
3	N	-0.762
4	N	-0.762
5	H	0.386
6	H	0.354
7	H	0.386
8	H	0.354

	x	y	z	Total
	0.000	0.000	-5.198	5.198
CHELPG
AIM
ESP

	x	y	z
x	2.978	0.130	0.000
y	0.130	5.893	0.000
z	0.000	0.000	9.118

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)