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	hartrees
Energy at 0K	-548.321527
Energy at 298.15K	-548.327329
Nuclear repulsion energy	157.507873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3692	3564	19.37
2	A	3565	3441	9.96
3	A	1652	1595	69.06
4	A	1411	1362	266.67
5	A	1066	1029	65.23
6	A	768	741	10.02
7	A	501	484	29.15
8	A	459	443	6.21
9	A	346	334	124.48
10	B	3691	3563	62.18
11	B	3557	3434	41.99
12	B	1627	1571	206.04
13	B	1426	1376	94.32
14	B	1071	1034	19.57
15	B	643	620	9.01
16	B	587	566	82.45
17	B	400	386	3.46
18	B	388	374	306.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.314
S2	0.000	0.000	1.351
N3	0.000	1.147	-1.048
N4	0.000	-1.147	-1.048
H5	0.150	1.994	-0.530
H6	0.332	1.135	-1.999
H7	-0.150	-1.994	-0.530
H8	-0.332	-1.135	-1.999

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6651	1.3616	1.3616	2.0117	2.0589	2.0117	2.0589
S2	1.6651		2.6594	2.6594	2.7458	3.5531	2.7458	3.5531
N3	1.3616	2.6594		2.2932	1.0048	1.0076	3.1869	2.4939
N4	1.3616	2.6594	2.2932		3.1869	2.4939	1.0048	1.0076
H5	2.0117	2.7458	1.0048	3.1869		1.7119	4.0000	3.4903
H6	2.0589	3.5531	1.0076	2.4939	1.7119		3.4903	2.3647
H7	2.0117	2.7458	3.1869	1.0048	4.0000	3.4903		1.7119
H8	2.0589	3.5531	2.4939	1.0076	3.4903	2.3647	1.7119

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.615	C1	N3	H6	119.944
C1	N4	H7	115.615	C1	N4	H8	119.944
S2	C1	N3	122.640	S2	C1	N4	122.640
N3	C1	N4	114.721	H5	N3	H6	116.572
H7	N4	H8	116.572

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: B3LYP/cc-pV(T+d)Z

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	0.175
2	S	-0.374
3	N	-0.216
4	N	-0.216
5	H	0.173
6	H	0.143
7	H	0.173
8	H	0.143

	x	y	z	Total
	0.000	0.000	-4.971	4.971
CHELPG
AIM
ESP

	x	y	z
x	4.181	0.175	0.000
y	0.175	7.209	0.000
z	0.000	0.000	9.953

<r²>	101.500
(<r²>)^1/2	10.075

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: B3LYP/cc-pV(T+d)Z

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)