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	hartrees
Energy at 0K	-548.135144
Energy at 298.15K	-548.140894
Nuclear repulsion energy	157.726792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3736	3592	26.71
2	A	3603	3464	13.41
3	A	1648	1584	81.35
4	A	1425	1370	275.98
5	A	1078	1036	45.45
6	A	779	749	10.50
7	A	491	472	17.90
8	A	456	438	7.14
9	A	329	316	117.15
10	B	3735	3591	63.29
11	B	3595	3457	54.29
12	B	1626	1563	228.51
13	B	1458	1401	68.44
14	B	1063	1022	12.56
15	B	648	623	8.28
16	B	590	567	74.90
17	B	399	383	6.65
18	B	373	358	321.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.316
S2	0.000	0.000	1.348
N3	-0.090	1.142	-1.045
N4	0.090	-1.142	-1.045
H5	0.000	1.997	-0.523
H6	0.230	1.160	-2.001
H7	0.000	-1.997	-0.523
H8	-0.230	-1.160	-2.001

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6639	1.3584	1.3584	2.0079	2.0586	2.0079	2.0586
S2	1.6639		2.6536	2.6536	2.7368	3.5517	2.7368	3.5517
N3	1.3584	2.6536		2.2919	1.0057	1.0079	3.1840	2.4966
N4	1.3584	2.6536	2.2919		3.1840	2.4966	1.0057	1.0079
H5	2.0079	2.7368	1.0057	3.1840		1.7142	3.9944	3.4934
H6	2.0586	3.5517	1.0079	2.4966	1.7142		3.4934	2.3646
H7	2.0079	2.7368	3.1840	1.0057	3.9944	3.4934		1.7142
H8	2.0586	3.5517	2.4966	1.0079	3.4934	2.3646	1.7142

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.466	C1	N3	H6	120.182
C1	N4	H7	115.466	C1	N4	H8	120.182
S2	C1	N3	122.480	S2	C1	N4	122.480
N3	C1	N4	115.040	H5	N3	H6	116.707
H7	N4	H8	116.707

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: B3PW91/6-31G(2df,p)

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	0.427
2	S	-0.484
3	N	-0.552
4	N	-0.552
5	H	0.304
6	H	0.277
7	H	0.304
8	H	0.277

	x	y	z	Total
	0.000	0.000	-5.234	5.234
CHELPG
AIM
ESP

	x	y	z
x	3.800	-0.073	0.000
y	-0.073	6.630	0.000
z	0.000	0.000	9.330

<r²>	100.825
(<r²>)^1/2	10.041

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)