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	hartrees
Energy at 0K	-545.440660
Energy at 298.15K	-545.446566
Nuclear repulsion energy	156.811305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3686	3536	21.67
2	A	3550	3405	17.22
3	A	1703	1634	74.49
4	A	1428	1370	302.61
5	A	1075	1032	55.22
6	A	765	734	14.26
7	A	557	535	0.00
8	A	462	443	2.24
9	A	290	278	0.00
10	B	3684	3534	81.03
11	B	3538	3394	57.61
12	B	1664	1596	214.28
13	B	1476	1416	133.06
14	B	1060	1017	8.87
15	B	702	674	225.82
16	B	632	607	95.81
17	B	497	477	397.04
18	B	401	385	2.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.323
S2	0.000	0.000	1.355
N3	-0.000	1.154	-1.042
N4	0.000	-1.154	-1.042
H5	0.000	2.025	-0.528
H6	0.000	1.180	-2.055
H7	0.000	-2.025	-0.528
H8	0.000	-1.180	-2.055

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6784	1.3597	1.3597	2.0358	2.0960	2.0358	2.0960
S2	1.6784		2.6606	2.6606	2.7659	3.6089	2.7659	3.6089
N3	1.3597	2.6606		2.3084	1.0115	1.0136	3.2209	2.5450
N4	1.3597	2.6606	2.3084		3.2209	2.5450	1.0115	1.0136
H5	2.0358	2.7659	1.0115	3.2209		1.7452	4.0510	3.5510
H6	2.0960	3.6089	1.0136	2.5450	1.7452		3.5510	2.3609
H7	2.0358	2.7659	3.2209	1.0115	4.0510	3.5510		1.7452
H8	2.0960	3.6089	2.5450	1.0136	3.5510	2.3609	1.7452

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.563	C1	N3	H6	123.397
C1	N4	H7	117.563	C1	N4	H8	123.397
S2	C1	N3	121.912	S2	C1	N4	121.912
N3	C1	N4	116.176	H5	N3	H6	119.040
H7	N4	H8	119.040

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	0.410
2	S	-0.221
3	N	-0.782
4	N	-0.782
5	H	0.364
6	H	0.323
7	H	0.364
8	H	0.323

	x	y	z	Total
	0.000	0.000	-5.903	5.903
CHELPG
AIM
ESP

<r²>	101.736
(<r²>)^1/2	10.086

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)