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	hartrees
Energy at 0K	-546.674853
Energy at 298.15K	-546.680643
Nuclear repulsion energy	158.366776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3973	3593	41.86
2	A	3844	3477	28.07
3	A	1846	1670	104.46
4	A	1533	1387	394.91
5	A	1157	1046	96.35
6	A	793	717	35.96
7	A	520	470	0.17
8	A	497	450	5.55
9	A	232	210	104.60
10	B	3972	3592	69.41
11	B	3837	3470	92.33
12	B	1819	1645	248.18
13	B	1563	1414	179.04
14	B	1165	1054	13.01
15	B	704	636	2.97
16	B	647	585	75.28
17	B	430	389	3.86
18	B	355	321	530.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.327
S2	0.000	0.000	1.353
N3	-0.061	1.133	-1.041
N4	0.061	-1.133	-1.041
H5	0.000	1.988	-0.546
H6	0.147	1.146	-2.011
H7	0.000	-1.988	-0.546
H8	-0.147	-1.146	-2.011

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6798	1.3402	1.3402	2.0002	2.0425	2.0002	2.0425
S2	1.6798		2.6489	2.6489	2.7494	3.5569	2.7494	3.5569
N3	1.3402	2.6489		2.2683	0.9903	0.9921	3.1602	2.4783
N4	1.3402	2.6489	2.2683		3.1602	2.4783	0.9903	0.9921
H5	2.0002	2.7494	0.9903	3.1602		1.6957	3.9763	3.4631
H6	2.0425	3.5569	0.9921	2.4783	1.6957		3.4631	2.3116
H7	2.0002	2.7494	3.1602	0.9903	3.9763	3.4631		1.6957
H8	2.0425	3.5569	2.4783	0.9921	3.4631	2.3116	1.6957

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.464	C1	N3	H6	121.546
C1	N4	H7	117.464	C1	N4	H8	121.546
S2	C1	N3	122.192	S2	C1	N4	122.192
N3	C1	N4	115.616	H5	N3	H6	117.609
H7	N4	H8	117.609

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: HF/6-311G*

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	CHELPG	ESP
1	C	0.444	0.672	0.436
2	S	-0.342	-0.558	-0.502
3	N	-0.849	-0.828	-0.726
4	N	-0.849	-0.828	-0.710
5	H	0.428	0.359	0.357
6	H	0.371	0.412	0.400
7	H	0.428	0.359	0.351
8	H	0.371	0.412	0.394

	x	y	z	Total
	0.000	0.000	-6.211	6.211
CHELPG
AIM
ESP	0.009	0.003	-6.296	6.296

	x	y	z
x	2.944	-0.058	0.000
y	-0.058	5.527	0.000
z	0.000	0.000	8.538

<r²>	101.225
(<r²>)^1/2	10.061

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)