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	hartrees
Energy at 0K	-547.895527
Energy at 298.15K	-547.901438
HF Energy	-547.704888
Nuclear repulsion energy	156.947159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3710	3521	20.22
2	A	3583	3401	12.83
3	A	1700	1613	68.77
4	A	1449	1375	280.53
5	A	1095	1040	59.95
6	A	775	736	6.69
7	A	560	531	110.09
8	A	465	442	9.58
9	A	381	361	137.65
10	B	3710	3521	63.21
11	B	3577	3396	53.89
12	B	1676	1590	197.85
13	B	1457	1383	98.24
14	B	1104	1048	14.45
15	B	646	613	104.75
16	B	599	568	153.38
17	B	429	407	268.55
18	B	405	385	2.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.312
S2	0.000	0.000	1.357
N3	0.000	1.148	-1.058
N4	0.000	-1.148	-1.058
H5	0.174	1.993	-0.535
H6	0.408	1.120	-1.984
H7	-0.174	-1.993	-0.535
H8	-0.408	-1.120	-1.984

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6689	1.3689	1.3689	2.0135	2.0538	2.0135	2.0538
S2	1.6689		2.6740	2.6740	2.7540	3.5475	2.7540	3.5475
N3	1.3689	2.6740		2.2951	1.0097	1.0122	3.1890	2.4835
N4	1.3689	2.6740	2.2951		3.1890	2.4835	1.0097	1.0122
H5	2.0135	2.7540	1.0097	3.1890		1.7075	4.0021	3.4835
H6	2.0538	3.5475	1.0122	2.4835	1.7075		3.4835	2.3852
H7	2.0135	2.7540	3.1890	1.0097	4.0021	3.4835		1.7075
H8	2.0538	3.5475	2.4835	1.0122	3.4835	2.3852	1.7075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.829	C1	N3	H6	118.439
C1	N4	H7	114.829	C1	N4	H8	118.439
S2	C1	N3	123.038	S2	C1	N4	123.038
N3	C1	N4	113.923	H5	N3	H6	115.243
H7	N4	H8	115.243

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: B2PLYP/6-31G*

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	0.365
2	S	-0.303
3	N	-0.770
4	N	-0.770
5	H	0.385
6	H	0.354
7	H	0.385
8	H	0.354

	x	y	z
x	2.968	0.155	0.000
y	0.155	5.939	0.000
z	0.000	0.000	9.255

<r²>	101.973
(<r²>)^1/2	10.098

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)