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	hartrees
Energy at 0K	-548.216426
Energy at 298.15K	-548.222280
Nuclear repulsion energy	157.371330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3720	3564	28.19
2	A	3584	3435	8.59
3	A	1632	1564	91.38
4	A	1434	1374	235.48
5	A	1087	1041	46.71
6	A	787	754	7.30
7	A	527	505	45.50
8	A	455	436	7.00
9	A	365	350	133.65
10	B	3720	3564	65.04
11	B	3578	3429	50.71
12	B	1621	1553	246.21
13	B	1462	1401	56.09
14	B	1078	1033	15.37
15	B	647	620	26.96
16	B	587	563	110.57
17	B	400	384	49.12
18	B	396	380	237.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.318
S2	0.000	0.000	1.351
N3	-0.109	1.143	-1.050
N4	0.109	-1.143	-1.050
H5	0.000	1.995	-0.517
H6	0.270	1.159	-1.990
H7	0.000	-1.995	-0.517
H8	-0.270	-1.159	-1.990

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6687	1.3616	1.3616	2.0047	2.0524	2.0047	2.0524
S2	1.6687		2.6614	2.6614	2.7330	3.5464	2.7330	3.5464
N3	1.3616	2.6614		2.2955	1.0111	1.0133	3.1842	2.4912
N4	1.3616	2.6614	2.2955		3.1842	2.4912	1.0111	1.0133
H5	2.0047	2.7330	1.0111	3.1842		1.7144	3.9896	3.4912
H6	2.0524	3.5464	1.0133	2.4912	1.7144		3.4912	2.3804
H7	2.0047	2.7330	3.1842	1.0111	3.9896	3.4912		1.7144
H8	2.0524	3.5464	2.4912	1.0133	3.4912	2.3804	1.7144

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.519	C1	N3	H6	118.847
C1	N4	H7	114.519	C1	N4	H8	118.847
S2	C1	N3	122.546	S2	C1	N4	122.546
N3	C1	N4	114.907	H5	N3	H6	115.744
H7	N4	H8	115.744

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: mPW1PW91/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	0.050
2	S	-0.318
3	N	-0.102
4	N	-0.102
5	H	0.130
6	H	0.106
7	H	0.130
8	H	0.106

	x	y	z	Total
	0.000	0.000	-5.021	5.021
CHELPG
AIM
ESP

<r²>	101.072
(<r²>)^1/2	10.053

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)