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	hartrees
Energy at 0K	-548.319039
Energy at 298.15K	-548.324829
HF Energy	-548.319039
Nuclear repulsion energy	157.354414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3676	3560	16.15
2	A	3547	3434	6.11
3	A	1652	1599	64.81
4	A	1410	1366	258.47
5	A	1066	1032	59.15
6	A	765	740	8.92
7	A	508	492	40.11
8	A	443	429	7.53
9	A	359	347	120.97
10	B	3676	3559	55.66
11	B	3540	3427	35.99
12	B	1627	1576	197.45
13	B	1427	1381	92.68
14	B	1065	1031	19.78
15	B	632	612	10.41
16	B	588	569	90.60
17	B	392	379	297.92
18	B	387	374	3.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.297
S2	0.000	0.000	1.351
N3	0.000	1.146	-1.058
N4	0.000	-1.146	-1.058
H5	0.190	1.986	-0.535
H6	0.425	1.109	-1.975
H7	-0.190	-1.986	-0.535
H8	-0.425	-1.109	-1.975

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6486	1.3756	1.3756	2.0097	2.0550	2.0097	2.0550
S2	1.6486		2.6682	2.6682	2.7461	3.5315	2.7461	3.5315
N3	1.3756	2.6682		2.2920	1.0080	1.0107	3.1815	2.4706
N4	1.3756	2.6682	2.2920		3.1815	2.4706	1.0080	1.0107
H5	2.0097	2.7461	1.0080	3.1815		1.7021	3.9911	3.4684
H6	2.0550	3.5315	1.0107	2.4706	1.7021		3.4684	2.3745
H7	2.0097	2.7461	3.1815	1.0080	3.9911	3.4684		1.7021
H8	2.0550	3.5315	2.4706	1.0107	3.4684	2.3745	1.7021

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.055	C1	N3	H6	118.087
C1	N4	H7	114.055	C1	N4	H8	118.087
S2	C1	N3	123.584	S2	C1	N4	123.584
N3	C1	N4	112.832	H5	N3	H6	114.958
H7	N4	H8	114.958

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: TPSSh/cc-pVTZ

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	0.182
2	S	-0.396
3	N	-0.208
4	N	-0.208
5	H	0.174
6	H	0.141
7	H	0.174
8	H	0.141

	x	y	z	Total
	0.000	0.000	-5.007	5.007
CHELPG
AIM
ESP

	x	y	z
x	4.212	0.186	0.000
y	0.186	7.252	0.000
z	0.000	0.000	10.010

<r²>	101.486
(<r²>)^1/2	10.074

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)