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	hartrees
Energy at 0K	-548.145816
Energy at 298.15K	-548.151657
Nuclear repulsion energy	157.054828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3693	3564	24.90
2	A	3558	3434	6.98
3	A	1622	1565	84.50
4	A	1423	1373	229.40
5	A	1079	1041	46.37
6	A	779	752	6.71
7	A	526	508	51.56
8	A	452	436	6.87
9	A	367	354	128.20
10	B	3693	3564	62.94
11	B	3552	3428	45.30
12	B	1609	1553	234.63
13	B	1450	1399	58.91
14	B	1071	1034	15.89
15	B	642	619	29.10
16	B	583	562	114.29
17	B	400	386	200.89
18	B	396	383	75.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.318
S2	0.000	0.000	1.354
N3	-0.111	1.145	-1.052
N4	0.111	-1.145	-1.052
H5	0.000	1.998	-0.518
H6	0.275	1.163	-1.991
H7	0.000	-1.998	-0.518
H8	-0.275	-1.163	-1.991

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6714	1.3649	1.3649	2.0083	2.0564	2.0083	2.0564
S2	1.6714		2.6670	2.6670	2.7380	3.5520	2.7380	3.5520
N3	1.3649	2.6670		2.3005	1.0129	1.0153	3.1902	2.4967
N4	1.3649	2.6670	2.3005		3.1902	2.4967	1.0129	1.0153
H5	2.0083	2.7380	1.0129	3.1902		1.7159	3.9966	3.4983
H6	2.0564	3.5520	1.0153	2.4967	1.7159		3.4983	2.3897
H7	2.0083	2.7380	3.1902	1.0129	3.9966	3.4983		1.7159
H8	2.0564	3.5520	2.4967	1.0153	3.4983	2.3897	1.7159

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.448	C1	N3	H6	118.798
C1	N4	H7	114.448	C1	N4	H8	118.798
S2	C1	N3	122.570	S2	C1	N4	122.570
N3	C1	N4	114.860	H5	N3	H6	115.563
H7	N4	H8	115.563

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: B3PW91/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	0.041
2	S	-0.316
3	N	-0.100
4	N	-0.100
5	H	0.130
6	H	0.107
7	H	0.130
8	H	0.107

	x	y	z	Total
	0.000	0.000	-4.991	4.991
CHELPG
AIM
ESP

<r²>	101.394
(<r²>)^1/2	10.069

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)