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	hartrees
Energy at 0K	-548.174000
Energy at 298.15K	-548.179777
Nuclear repulsion energy	155.211547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3541	3547	6.26
2	A	3404	3409	0.00
3	A	1573	1576	48.34
4	A	1363	1365	181.65
5	A	1039	1040	48.30
6	A	739	740	4.58
7	A	539	540	90.80
8	A	438	438	6.21
9	A	375	375	97.58
10	B	3540	3546	48.82
11	B	3396	3401	12.32
12	B	1552	1555	165.00
13	B	1378	1380	69.43
14	B	1047	1048	21.68
15	B	611	612	62.16
16	B	565	565	114.76
17	B	406	406	193.48
18	B	384	385	7.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.318
S2	0.000	0.000	1.370
N3	-0.123	1.157	-1.068
N4	0.123	-1.157	-1.068
H5	0.000	2.016	-0.527
H6	0.308	1.176	-2.000
H7	0.000	-2.016	-0.527
H8	-0.308	-1.176	-2.000

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6886	1.3845	1.3845	2.0264	2.0745	2.0264	2.0745
S2	1.6886		2.7021	2.7021	2.7683	3.5823	2.7683	3.5823
N3	1.3845	2.7021		2.3274	1.0221	1.0261	3.2210	2.5186
N4	1.3845	2.7021	2.3274		3.2210	2.5186	1.0221	1.0261
H5	2.0264	2.7683	1.0221	3.2210		1.7229	4.0313	3.5280
H6	2.0745	3.5823	1.0261	2.5186	1.7229		3.5280	2.4305
H7	2.0264	2.7683	3.2210	1.0221	4.0313	3.5280		1.7229
H8	2.0745	3.5823	2.5186	1.0261	3.5280	2.4305	1.7229

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.859	C1	N3	H6	118.000
C1	N4	H7	113.859	C1	N4	H8	118.000
S2	C1	N3	122.806	S2	C1	N4	122.806
N3	C1	N4	114.388	H5	N3	H6	114.524
H7	N4	H8	114.524

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: BLYP/cc-pVDZ

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	-0.009
2	S	-0.297
3	N	-0.025
4	N	-0.025
5	H	0.099
6	H	0.079
7	H	0.099
8	H	0.079

	x	y	z
x	3.032	-0.060	0.000
y	-0.060	6.655	0.000
z	0.000	0.000	9.601

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)