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	hartrees
Energy at 0K	-545.359038
Energy at 298.15K	-545.364657
Nuclear repulsion energy	153.778897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3544	3524	6.36
2	A	3395	3376	1.87
3	A	1653	1644	54.32
4	A	1361	1353	213.14
5	A	1032	1026	45.18
6	A	681	677	13.78
7	A	501	498	0.00
8	A	438	435	3.80
9	A	249	248	0.00
10	B	3541	3522	78.07
11	B	3381	3363	21.15
12	B	1615	1606	183.99
13	B	1433	1425	125.01
14	B	1029	1024	11.06
15	B	633	630	90.07
16	B	613	610	103.79
17	B	441	438	436.64
18	B	362	360	3.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.353
S2	0.000	0.000	1.395
N3	-0.000	1.167	-1.067
N4	0.000	-1.167	-1.067
H5	0.000	2.042	-0.541
H6	0.000	1.203	-2.090
H7	0.000	-2.042	-0.541
H8	-0.000	-1.203	-2.090

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.7471	1.3686	1.3686	2.0506	2.1133	2.0506	2.1133
S2	1.7471		2.7241	2.7241	2.8136	3.6865	2.8136	3.6865
N3	1.3686	2.7241		2.3349	1.0202	1.0242	3.2521	2.5816
N4	1.3686	2.7241	2.3349		3.2521	2.5816	1.0202	1.0242
H5	2.0506	2.8136	1.0202	3.2521		1.7619	4.0838	3.5953
H6	2.1133	3.6865	1.0242	2.5816	1.7619		3.5953	2.4051
H7	2.0506	2.8136	3.2521	1.0202	4.0838	3.5953		1.7619
H8	2.1133	3.6865	2.5816	1.0242	3.5953	2.4051	1.7619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.544	C1	N3	H6	123.418
C1	N4	H7	117.544	C1	N4	H8	123.418
S2	C1	N3	121.454	S2	C1	N4	121.454
N3	C1	N4	117.092	H5	N3	H6	119.038
H7	N4	H8	119.038

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: BLYP/3-21G

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	0.198
2	S	-0.099
3	N	-0.668
4	N	-0.668
5	H	0.330
6	H	0.288
7	H	0.330
8	H	0.288

	x	y	z	Total
	0.000	0.000	-6.149	6.149
CHELPG
AIM
ESP

<r²>	105.492
(<r²>)^1/2	10.271

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)