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	hartrees
Energy at 0K	-548.222512
Energy at 298.15K	-548.228255
HF Energy	-548.222512
Nuclear repulsion energy	157.545607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3747	3584	33.15
2	A	3623	3465	21.90
3	A	1668	1596	101.76
4	A	1432	1370	344.92
5	A	1082	1035	64.92
6	A	780	746	16.42
7	A	480	459	9.58
8	A	469	449	13.91
9	A	307	293	135.19
10	B	3747	3584	55.64
11	B	3616	3459	72.75
12	B	1647	1576	250.03
13	B	1466	1402	94.56
14	B	1074	1027	10.95
15	B	644	616	4.13
16	B	586	560	91.20
17	B	408	390	1.10
18	B	370	354	381.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.297
S2	0.000	0.000	1.353
N3	0.000	1.141	-1.059
N4	0.000	-1.141	-1.059
H5	0.183	1.986	-0.544
H6	0.425	1.096	-1.974
H7	-0.183	-1.986	-0.544
H8	-0.425	-1.096	-1.974

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6501	1.3716	1.3716	2.0100	2.0473	2.0100	2.0473
S2	1.6501		2.6680	2.6680	2.7526	3.5280	2.7526	3.5280
N3	1.3716	2.6680		2.2811	1.0071	1.0093	3.1743	2.4532
N4	1.3716	2.6680	2.2811		3.1743	2.4532	1.0071	1.0093
H5	2.0100	2.7526	1.0071	3.1743		1.7016	3.9895	3.4515
H6	2.0473	3.5280	1.0093	2.4532	1.7016		3.4515	2.3505
H7	2.0100	2.7526	3.1743	1.0071	3.9895	3.4515		1.7016
H8	2.0473	3.5280	2.4532	1.0093	3.4515	2.3505	1.7016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.473	C1	N3	H6	117.806
C1	N4	H7	114.473	C1	N4	H8	117.806
S2	C1	N3	123.741	S2	C1	N4	123.741
N3	C1	N4	112.518	H5	N3	H6	115.109
H7	N4	H8	115.109

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: wB97X-D/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
1	C	0.123
2	S	-0.261
3	N	-0.438
4	N	-0.438
5	H	0.278
6	H	0.229
7	H	0.278
8	H	0.229

	x	y	z	Total
	0.000	0.000	-5.504	5.504
CHELPG
AIM
ESP

	x	y	z
x	3.171	0.124	0.000
y	0.124	6.204	0.000
z	0.000	0.000	9.596

<r²>	101.525
(<r²>)^1/2	10.076

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)