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	hartrees
Energy at 0K	-545.405079
Energy at 298.15K	-545.411069
Nuclear repulsion energy	155.803620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3702	3534	28.14
2	A	3568	3406	20.33
3	A	1713	1635	77.23
4	A	1437	1372	269.75
5	A	1091	1041	43.29
6	A	724	691	18.31
7	A	587	560	0.00
8	A	461	440	3.48
9	A	337	322	0.00
10	B	3699	3531	88.89
11	B	3557	3395	69.98
12	B	1677	1601	241.67
13	B	1519	1450	130.79
14	B	1075	1026	6.41
15	B	714	682	310.49
16	B	649	619	89.56
17	B	513	490	336.69
18	B	383	365	2.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.350
S2	0.000	0.000	1.376
N3	-0.000	1.152	-1.052
N4	0.000	-1.152	-1.052
H5	0.000	2.018	-0.532
H6	0.000	1.186	-2.064
H7	0.000	-2.018	-0.532
H8	-0.000	-1.186	-2.064

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.7257	1.3491	1.3491	2.0265	2.0845	2.0265	2.0845
S2	1.7257		2.6874	2.6874	2.7774	3.6386	2.7774	3.6386
N3	1.3491	2.6874		2.3037	1.0105	1.0124	3.2125	2.5475
N4	1.3491	2.6874	2.3037		3.2125	2.5475	1.0105	1.0124
H5	2.0265	2.7774	1.0105	3.2125		1.7433	4.0365	3.5517
H6	2.0845	3.6386	1.0124	2.5475	1.7433		3.5517	2.3722
H7	2.0265	2.7774	3.2125	1.0105	4.0365	3.5517		1.7433
H8	2.0845	3.6386	2.5475	1.0124	3.5517	2.3722	1.7433

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.656	C1	N3	H6	123.310
C1	N4	H7	117.656	C1	N4	H8	123.310
S2	C1	N3	121.372	S2	C1	N4	121.372
N3	C1	N4	117.256	H5	N3	H6	119.034
H7	N4	H8	119.034

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: mPW1PW91/3-21G

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	0.227
2	S	-0.081
3	N	-0.774
4	N	-0.774
5	H	0.371
6	H	0.329
7	H	0.371
8	H	0.329

	x	y	z	Total
	0.000	0.000	-6.369	6.369
CHELPG
AIM
ESP

<r²>	103.199
(<r²>)^1/2	10.159

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)