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	hartrees
Energy at 0K	-548.053307
Energy at 298.15K	-548.059159
HF Energy	-547.806434
Nuclear repulsion energy	157.531077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3714	3563	25.38
2	A	3585	3440	13.81
3	A	1659	1592	68.77
4	A	1424	1366	270.95
5	A	1075	1031	67.96
6	A	773	742	7.93
7	A	517	496	51.18
8	A	458	440	6.61
9	A	365	350	135.40
10	B	3713	3563	59.36
11	B	3579	3433	54.60
12	B	1636	1570	198.94
13	B	1433	1375	92.41
14	B	1081	1037	19.00
15	B	644	618	14.68
16	B	590	566	99.50
17	B	400	384	80.00
18	B	398	382	219.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.296
S2	0.000	0.000	1.352
N3	0.000	1.143	-1.059
N4	0.000	-1.143	-1.059
H5	0.191	1.983	-0.540
H6	0.427	1.099	-1.971
H7	-0.191	-1.983	-0.540
H8	-0.427	-1.099	-1.971

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6475	1.3743	1.3743	2.0070	2.0479	2.0070	2.0479
S2	1.6475		2.6678	2.6678	2.7473	3.5252	2.7473	3.5252
N3	1.3743	2.6678		2.2859	1.0054	1.0078	3.1743	2.4572
N4	1.3743	2.6678	2.2859		3.1743	2.4572	1.0054	1.0078
H5	2.0070	2.7473	1.0054	3.1743		1.6982	3.9840	3.4529
H6	2.0479	3.5252	1.0078	2.4572	1.6982		3.4529	2.3571
H7	2.0070	2.7473	3.1743	1.0054	3.9840	3.4529		1.6982
H8	2.0479	3.5252	2.4572	1.0078	3.4529	2.3571	1.6982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.105	C1	N3	H6	117.754
C1	N4	H7	114.105	C1	N4	H8	117.754
S2	C1	N3	123.727	S2	C1	N4	123.727
N3	C1	N4	112.545	H5	N3	H6	115.040
H7	N4	H8	115.040

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: B2PLYP/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	0.211
2	S	-0.406
3	N	-0.248
4	N	-0.248
5	H	0.188
6	H	0.158
7	H	0.188
8	H	0.158

	x	y	z
x	4.172	0.170	0.000
y	0.170	7.092	0.000
z	0.000	0.000	9.953

<r²>	101.518
(<r²>)^1/2	10.076

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)