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	hartrees
Energy at 0K	-37.052678
Energy at 298.15K	-37.058888
Nuclear repulsion energy	64.118148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3960	3614	42.28
2	A₁	3803	3471	23.06
3	A₁	1842	1681	99.65
4	A₁	1528	1394	336.02
5	A₁	1141	1041	76.69
6	A₁	725	662	24.30
7	A₁	471	430	2.77
8	A₂	647	591	0.00
9	A₂	404	369	0.00
10	B₁	730	666	518.20
11	B₁	680	620	53.20
12	B₁	544	497	234.69
13	B₂	3959	3612	57.96
14	B₂	3796	3464	96.65
15	B₂	1804	1646	242.13
16	B₂	1565	1428	259.54
17	B₂	1163	1061	13.52
18	B₂	397	362	1.55

Atom	y (Å)	z (Å)
C1	0.000	0.019
S2	0.000	1.766
N3	1.154	-0.692
N4	-1.154	-0.692
H5	2.011	-0.192
H6	1.179	-1.686
H7	-2.011	-0.192
H8	-1.179	-1.686

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.7473	1.3554	1.3554	2.0218	2.0729	2.0218	2.0729
S2	1.7473		2.7157	2.7157	2.8067	3.6481	2.8067	3.6481
N3	1.3554	2.7157		2.3078	0.9922	0.9943	3.2039	2.5356
N4	1.3554	2.7157	2.3078		3.2039	2.5356	0.9922	0.9943
H5	2.0218	2.8067	0.9922	3.2039		1.7102	4.0215	3.5222
H6	2.0729	3.6481	0.9943	2.5356	1.7102		3.5222	2.3576
H7	2.0218	2.8067	3.2039	0.9922	4.0215	3.5222		1.7102
H8	2.0729	3.6481	2.5356	0.9943	3.5222	2.3576	1.7102

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	118.078	C1	N3	H6	123.082
C1	N4	H7	118.078	C1	N4	H8	123.082
S2	C1	N3	121.645	S2	C1	N4	121.645
N3	C1	N4	116.710	H5	N3	H6	118.840
H7	N4	H8	118.840

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: HF/CEP-121G

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	0.057
2	S	-0.286
3	N	-0.607
4	N	-0.607
5	H	0.388
6	H	0.334
7	H	0.388
8	H	0.334

	x	y	z	Total
	0.000	0.000	-6.728	6.728
CHELPG
AIM
ESP

<r²>	72.913
(<r²>)^1/2	8.539

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)