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	hartrees
Energy at 0K	-548.215646
Energy at 298.15K	-548.221489
Nuclear repulsion energy	156.751965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3685	3530	14.25
2	A	3557	3407	7.51
3	A	1683	1613	68.65
4	A	1430	1370	267.96
5	A	1082	1037	55.13
6	A	765	733	8.80
7	A	534	511	72.92
8	A	460	441	8.82
9	A	367	352	129.46
10	B	3684	3530	65.05
11	B	3549	3400	38.80
12	B	1659	1589	203.46
13	B	1447	1387	97.30
14	B	1089	1044	15.03
15	B	640	613	68.05
16	B	592	567	140.66
17	B	418	401	291.79
18	B	401	384	9.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.316
S2	0.000	0.000	1.359
N3	0.000	1.150	-1.057
N4	0.000	-1.150	-1.057
H5	0.168	1.997	-0.534
H6	0.383	1.132	-1.995
H7	-0.168	-1.997	-0.534
H8	-0.383	-1.132	-1.995

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6748	1.3677	1.3677	2.0162	2.0607	2.0162	2.0607
S2	1.6748		2.6754	2.6754	2.7568	3.5604	2.7568	3.5604
N3	1.3677	2.6754		2.2992	1.0103	1.0134	3.1945	2.4961
N4	1.3677	2.6754	2.2992		3.1945	2.4961	1.0103	1.0134
H5	2.0162	2.7568	1.0103	3.1945		1.7119	4.0088	3.4971
H6	2.0607	3.5604	1.0134	2.4961	1.7119		3.4971	2.3893
H7	2.0162	2.7568	3.1945	1.0103	4.0088	3.4971		1.7119
H8	2.0607	3.5604	2.4961	1.0134	3.4971	2.3893	1.7119

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.134	C1	N3	H6	119.122
C1	N4	H7	115.134	C1	N4	H8	119.122
S2	C1	N3	122.805	S2	C1	N4	122.805
N3	C1	N4	114.390	H5	N3	H6	115.544
H7	N4	H8	115.544

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: B3LYPultrafine/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	0.329
2	S	-0.299
3	N	-0.708
4	N	-0.708
5	H	0.363
6	H	0.331
7	H	0.363
8	H	0.331

	x	y	z	Total
	0.000	0.000	-5.099	5.099
CHELPG
AIM
ESP

	x	y	z
x	2.973	0.167	0.000
y	0.167	6.031	0.000
z	0.000	0.000	9.218

<r²>	102.050
(<r²>)^1/2	10.102

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)