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	hartrees
Energy at 0K	-548.319913
Energy at 298.15K	-548.325701
Nuclear repulsion energy	157.386693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3692	3569	19.60
2	A	3565	3446	9.99
3	A	1652	1597	69.20
4	A	1411	1363	264.07
5	A	1066	1030	63.92
6	A	766	740	10.02
7	A	498	481	27.03
8	A	458	443	6.46
9	A	342	331	123.67
10	B	3691	3568	62.78
11	B	3557	3438	42.48
12	B	1627	1573	208.40
13	B	1428	1380	94.56
14	B	1070	1035	19.35
15	B	641	619	8.49
16	B	586	566	80.04
17	B	399	386	5.46
18	B	384	371	307.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.316
S2	0.000	0.000	1.353
N3	-0.086	1.143	-1.049
N4	0.086	-1.143	-1.049
H5	0.000	2.000	-0.531
H6	0.243	1.157	-2.002
H7	0.000	-2.000	-0.531
H8	-0.243	-1.157	-2.002

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6694	1.3610	1.3610	2.0115	2.0587	2.0115	2.0587
S2	1.6694		2.6621	2.6621	2.7477	3.5570	2.7477	3.5570
N3	1.3610	2.6621		2.2934	1.0048	1.0075	3.1871	2.4949
N4	1.3610	2.6621	2.2934		3.1871	2.4949	1.0048	1.0075
H5	2.0115	2.7477	1.0048	3.1871		1.7124	4.0000	3.4914
H6	2.0587	3.5570	1.0075	2.4949	1.7124		3.4914	2.3649
H7	2.0115	2.7477	3.1871	1.0048	4.0000	3.4914		1.7124
H8	2.0587	3.5570	2.4949	1.0075	3.4914	2.3649	1.7124

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.656	C1	N3	H6	119.996
C1	N4	H7	115.656	C1	N4	H8	119.996
S2	C1	N3	122.590	S2	C1	N4	122.590
N3	C1	N4	114.821	H5	N3	H6	116.625
H7	N4	H8	116.625

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: B3LYP/cc-pVTZ

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	ESP
1	C	0.178	0.332
2	S	-0.382	-0.404
3	N	-0.214	-0.629
4	N	-0.214	-0.618
5	H	0.173	0.312
6	H	0.143	0.351
7	H	0.173	0.308
8	H	0.143	0.347

	x	y	z	Total
	0.000	0.000	-5.026	5.026
CHELPG
AIM
ESP	0.009	0.002	-5.136	5.136

	x	y	z
x	4.173	-0.055	0.000
y	-0.055	7.217	0.000
z	0.000	0.000	9.954

<r²>	101.655
(<r²>)^1/2	10.082

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)