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	hartrees
Energy at 0K	-37.903828
Energy at 298.15K	-37.909657
Nuclear repulsion energy	63.423777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3794	3633	25.80
2	A	3636	3482	16.96
3	A	1680	1608	102.75
4	A	1413	1353	343.69
5	A	1061	1016	37.31
6	A	721	690	14.10
7	A	578	553	0.00
8	A	436	417	1.96
9	A	301	288	0.00
10	B	3792	3631	57.75
11	B	3630	3475	78.42
12	B	1649	1579	294.32
13	B	1493	1430	153.92
14	B	1032	988	5.36
15	B	649	621	463.36
16	B	618	591	28.57
17	B	508	486	308.56
18	B	375	359	1.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.344
S2	0.000	0.000	1.393
N3	0.000	1.171	-1.068
N4	0.000	-1.171	-1.068
H5	0.000	2.037	-0.547
H6	-0.000	1.205	-2.082
H7	-0.000	-2.037	-0.547
H8	0.000	-1.205	-2.082

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.7369	1.3765	1.3765	2.0473	2.1145	2.0473	2.1145
S2	1.7369		2.7253	2.7253	2.8129	3.6774	2.8129	3.6774
N3	1.3765	2.7253		2.3412	1.0115	1.0138	3.2500	2.5828
N4	1.3765	2.7253	2.3412		3.2500	2.5828	1.0115	1.0138
H5	2.0473	2.8129	1.0115	3.2500		1.7458	4.0746	3.5873
H6	2.1145	3.6774	1.0138	2.5828	1.7458		3.5873	2.4103
H7	2.0473	2.8129	3.2500	1.0115	4.0746	3.5873		1.7458
H8	2.1145	3.6774	2.5828	1.0138	3.5873	2.4103	1.7458

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.221	C1	N3	H6	123.695
C1	N4	H7	117.221	C1	N4	H8	123.695
S2	C1	N3	121.744	S2	C1	N4	121.744
N3	C1	N4	116.513	H5	N3	H6	119.083
H7	N4	H8	119.083

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: B1B95/CEP-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	-0.316
2	S	-0.275
3	N	-0.359
4	N	-0.359
5	H	0.353
6	H	0.301
7	H	0.353
8	H	0.301

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: B1B95/CEP-31G

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)