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	hartrees
Energy at 0K	-548.245471
Energy at 298.15K	-548.251298
Nuclear repulsion energy	157.775417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3730	3576	13.79
2	A	3601	3452	9.18
3	A	1695	1625	83.26
4	A	1435	1376	315.33
5	A	1089	1043	59.92
6	A	780	747	10.54
7	A	513	492	55.24
8	A	461	442	11.54
9	A	349	335	148.10
10	B	3730	3575	54.36
11	B	3594	3445	42.11
12	B	1671	1602	226.18
13	B	1463	1402	100.07
14	B	1085	1040	12.20
15	B	638	611	23.99
16	B	596	571	140.05
17	B	403	386	189.84
18	B	401	384	152.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.314
S2	0.000	0.000	1.350
N3	0.000	1.142	-1.049
N4	0.000	-1.142	-1.049
H5	0.148	1.989	-0.530
H6	0.367	1.130	-1.987
H7	-0.148	-1.989	-0.530
H8	-0.367	-1.130	-1.987

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6637	1.3581	1.3581	2.0064	2.0521	2.0064	2.0521
S2	1.6637		2.6566	2.6566	2.7407	3.5420	2.7407	3.5420
N3	1.3581	2.6566		2.2844	1.0044	1.0074	3.1776	2.4857
N4	1.3581	2.6566	2.2844		3.1776	2.4857	1.0044	1.0074
H5	2.0064	2.7407	1.0044	3.1776		1.7057	3.9896	3.4813
H6	2.0521	3.5420	1.0074	2.4857	1.7057		3.4813	2.3763
H7	2.0064	2.7407	3.1776	1.0044	3.9896	3.4813		1.7057
H8	2.0521	3.5420	2.4857	1.0074	3.4813	2.3763	1.7057

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.447	C1	N3	H6	119.594
C1	N4	H7	115.447	C1	N4	H8	119.594
S2	C1	N3	122.754	S2	C1	N4	122.754
N3	C1	N4	114.491	H5	N3	H6	115.945
H7	N4	H8	115.945

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: B1B95/6-311G*

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	0.251
2	S	-0.242
3	N	-0.742
4	N	-0.742
5	H	0.394
6	H	0.344
7	H	0.394
8	H	0.344

	x	y	z	Total
	0.000	0.000	-5.207	5.207
CHELPG
AIM
ESP

	x	y	z
x	3.138	0.156	0.000
y	0.156	6.284	0.000
z	0.000	0.000	9.646

<r²>	101.154
(<r²>)^1/2	10.058

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)