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	hartrees
Energy at 0K	-548.207588
Energy at 298.15K	-548.213343
Nuclear repulsion energy	158.023832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3765	3594	30.51
2	A	3631	3467	15.75
3	A	1658	1583	87.12
4	A	1436	1371	284.16
5	A	1086	1036	45.78
6	A	786	750	11.36
7	A	493	471	15.32
8	A	458	437	6.28
9	A	322	307	118.43
10	B	3764	3594	64.32
11	B	3624	3460	60.43
12	B	1637	1563	237.91
13	B	1470	1403	66.85
14	B	1069	1021	12.09
15	B	655	625	7.85
16	B	594	567	72.90
17	B	400	382	4.55
18	B	369	352	330.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.315
S2	0.000	0.000	1.346
N3	0.000	1.144	-1.043
N4	0.000	-1.144	-1.043
H5	0.155	1.988	-0.522
H6	0.313	1.135	-1.999
H7	-0.155	-1.988	-0.522
H8	-0.313	-1.135	-1.999

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6615	1.3554	1.3554	2.0044	2.0544	2.0044	2.0544
S2	1.6615		2.6487	2.6487	2.7324	3.5461	2.7324	3.5461
N3	1.3554	2.6487		2.2871	1.0038	1.0058	3.1780	2.4909
N4	1.3554	2.6487	2.2871		3.1780	2.4909	1.0038	1.0058
H5	2.0044	2.7324	1.0038	3.1780		1.7122	3.9874	3.4859
H6	2.0544	3.5461	1.0058	2.4909	1.7122		3.4859	2.3552
H7	2.0044	2.7324	3.1780	1.0038	3.9874	3.4859		1.7122
H8	2.0544	3.5461	2.4909	1.0058	3.4859	2.3552	1.7122

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.534	C1	N3	H6	120.213
C1	N4	H7	115.534	C1	N4	H8	120.213
S2	C1	N3	122.467	S2	C1	N4	122.467
N3	C1	N4	115.067	H5	N3	H6	116.868
H7	N4	H8	116.868

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: mPW1PW91/6-31G(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	0.429
2	S	-0.484
3	N	-0.558
4	N	-0.558
5	H	0.306
6	H	0.279
7	H	0.306
8	H	0.279

	x	y	z	Total
	0.000	0.000	-5.266	5.266
CHELPG
AIM
ESP

	x	y	z
x	3.800	0.141	0.000
y	0.141	6.561	0.000
z	0.000	0.000	9.239

<r²>	100.520
(<r²>)^1/2	10.026

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)