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	hartrees
Energy at 0K	-548.217232
Energy at 298.15K	-548.223059
Nuclear repulsion energy	157.448456

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3707	3563	25.68
2	A	3571	3433	7.52
3	A	1619	1556	95.38
4	A	1426	1370	227.32
5	A	1080	1038	44.37
6	A	784	754	6.72
7	A	522	502	44.62
8	A	447	429	6.86
9	A	365	351	131.72
10	B	3707	3563	61.29
11	B	3565	3427	48.15
12	B	1608	1545	248.69
13	B	1454	1397	51.66
14	B	1068	1026	15.51
15	B	642	618	26.13
16	B	584	561	104.15
17	B	396	380	42.38
18	B	393	378	243.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.316
S2	0.000	0.000	1.350
N3	0.000	1.147	-1.050
N4	0.000	-1.147	-1.050
H5	0.190	1.985	-0.515
H6	0.381	1.129	-1.988
H7	-0.190	-1.985	-0.515
H8	-0.381	-1.129	-1.988

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6661	1.3619	1.3619	2.0037	2.0532	2.0037	2.0532
S2	1.6661		2.6599	2.6599	2.7303	3.5446	2.7303	3.5446
N3	1.3619	2.6599		2.2949	1.0112	1.0135	3.1830	2.4913
N4	1.3619	2.6599	2.2949		3.1830	2.4913	1.0112	1.0135
H5	2.0037	2.7303	1.0112	3.1830		1.7146	3.9875	3.4912
H6	2.0532	3.5446	1.0135	2.4913	1.7146		3.4912	2.3825
H7	2.0037	2.7303	3.1830	1.0112	3.9875	3.4912		1.7146
H8	2.0532	3.5446	2.4913	1.0135	3.4912	2.3825	1.7146

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.394	C1	N3	H6	118.894
C1	N4	H7	114.394	C1	N4	H8	118.894
S2	C1	N3	122.590	S2	C1	N4	122.590
N3	C1	N4	114.820	H5	N3	H6	115.740
H7	N4	H8	115.740

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: B1B95/cc-pVDZ

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	0.031
2	S	-0.308
3	N	-0.085
4	N	-0.085
5	H	0.124
6	H	0.101
7	H	0.124
8	H	0.101

	x	y	z	Total
	0.000	0.000	-4.941	4.941
CHELPG
AIM
ESP

	x	y	z
x	2.982	0.220	0.000
y	0.220	6.110	0.000
z	0.000	0.000	9.035

<r²>	100.943
(<r²>)^1/2	10.047

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)