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	hartrees
Energy at 0K	-545.336012
Energy at 298.15K	-545.341958
Nuclear repulsion energy	155.515541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3681	3538	23.49
2	A	3545	3408	17.05
3	A	1703	1637	73.62
4	A	1425	1370	262.73
5	A	1081	1039	43.30
6	A	719	691	17.41
7	A	575	553	0.00
8	A	458	440	3.55
9	A	327	314	0.00
10	B	3678	3536	87.57
11	B	3534	3397	61.72
12	B	1667	1602	233.38
13	B	1506	1448	130.03
14	B	1067	1026	6.78
15	B	703	676	284.96
16	B	642	617	92.78
17	B	506	487	348.17
18	B	380	365	2.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.350
S2	0.000	0.000	1.378
N3	-0.001	1.154	-1.054
N4	0.001	-1.154	-1.054
H5	0.000	2.022	-0.533
H6	0.000	1.189	-2.067
H7	0.000	-2.022	-0.533
H8	-0.000	-1.189	-2.067

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.7282	1.3521	1.3521	2.0303	2.0891	2.0303	2.0891
S2	1.7282		2.6922	2.6922	2.7824	3.6451	2.7824	3.6451
N3	1.3521	2.6922		2.3089	1.0119	1.0141	3.2189	2.5536
N4	1.3521	2.6922	2.3089		3.2189	2.5536	1.0119	1.0141
H5	2.0303	2.7824	1.0119	3.2189		1.7456	4.0441	3.5592
H6	2.0891	3.6451	1.0141	2.5536	1.7456		3.5592	2.3790
H7	2.0303	2.7824	3.2189	1.0119	4.0441	3.5592		1.7456
H8	2.0891	3.6451	2.5536	1.0141	3.5592	2.3790	1.7456

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.654	C1	N3	H6	123.354
C1	N4	H7	117.654	C1	N4	H8	123.354
S2	C1	N3	121.374	S2	C1	N4	121.374
N3	C1	N4	117.253	H5	N3	H6	118.992
H7	N4	H8	118.992

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: B3PW91/3-21G

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	0.220
2	S	-0.084
3	N	-0.762
4	N	-0.762
5	H	0.368
6	H	0.326
7	H	0.368
8	H	0.326

	x	y	z	Total
	0.000	0.000	-6.353	6.353
CHELPG
AIM
ESP

<r²>	103.487
(<r²>)^1/2	10.173

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)