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	hartrees
Energy at 0K	-548.206702
Energy at 298.15K	-548.212443
Nuclear repulsion energy	158.094834

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3747	3589	27.46
2	A	3612	3459	14.79
3	A	1645	1575	89.64
4	A	1428	1367	277.52
5	A	1079	1033	42.53
6	A	783	750	10.45
7	A	493	472	14.82
8	A	451	432	6.63
9	A	326	312	115.99
10	B	3747	3588	63.05
11	B	3605	3452	56.65
12	B	1625	1556	240.95
13	B	1461	1400	62.75
14	B	1058	1014	12.06
15	B	650	622	8.11
16	B	594	569	70.85
17	B	395	378	4.17
18	B	370	354	324.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.314
S2	0.000	0.000	1.345
N3	0.000	1.143	-1.042
N4	0.000	-1.143	-1.042
H5	0.153	1.988	-0.521
H6	0.314	1.136	-1.999
H7	-0.153	-1.988	-0.521
H8	-0.314	-1.136	-1.999

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6589	1.3556	1.3556	2.0042	2.0559	2.0042	2.0559
S2	1.6589		2.6469	2.6469	2.7303	3.5451	2.7303	3.5451
N3	1.3556	2.6469		2.2865	1.0043	1.0064	3.1777	2.4916
N4	1.3556	2.6469	2.2865		3.1777	2.4916	1.0043	1.0064
H5	2.0042	2.7303	1.0043	3.1777		1.7131	3.9870	3.4871
H6	2.0559	3.5451	1.0064	2.4916	1.7131		3.4871	2.3575
H7	2.0042	2.7303	3.1777	1.0043	3.9870	3.4871		1.7131
H8	2.0559	3.5451	2.4916	1.0064	3.4871	2.3575	1.7131

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.462	C1	N3	H6	120.299
C1	N4	H7	115.462	C1	N4	H8	120.299
S2	C1	N3	122.505	S2	C1	N4	122.505
N3	C1	N4	114.991	H5	N3	H6	116.863
H7	N4	H8	116.863

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: B1B95/6-31G(2df,p)

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	0.440
2	S	-0.486
3	N	-0.540
4	N	-0.540
5	H	0.295
6	H	0.267
7	H	0.295
8	H	0.267

	x	y	z	Total
	0.000	0.000	-5.189	5.189
CHELPG
AIM
ESP

	x	y	z
x	3.782	0.149	0.000
y	0.149	6.604	0.000
z	0.000	0.000	9.277

<r²>	100.407
(<r²>)^1/2	10.020

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)