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	hartrees
Energy at 0K	-543.855042
Energy at 298.15K	-543.861409
Nuclear repulsion energy	156.183339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3885	3518	60.48
2	A₁	3763	3408	32.36
3	A₁	1849	1674	89.63
4	A₁	1533	1388	269.15
5	A₁	1161	1051	56.28
6	A₁	715	648	23.52
7	A₁	487	441	5.78
8	A₂	710	643	0.00
9	A₂	477	432	0.00
10	B₁	840	761	623.15
11	B₁	710	643	70.85
12	B₁	578	523	188.94
13	B₂	3883	3516	98.79
14	B₂	3752	3398	114.36
15	B₂	1810	1639	231.45
16	B₂	1584	1434	239.62
17	B₂	1168	1058	10.47
18	B₂	398	361	2.52

Atom	y (Å)	z (Å)
C1	0.000	-0.364
S2	0.000	1.385
N3	1.139	-1.055
N4	-1.139	-1.055
H5	2.000	-0.552
H6	1.171	-2.053
H7	-2.000	-0.552
H8	-1.171	-2.053

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.7491	1.3327	1.3327	2.0089	2.0556	2.0089	2.0556
S2	1.7491		2.6935	2.6935	2.7847	3.6325	2.7847	3.6325
N3	1.3327	2.6935		2.2784	0.9970	0.9983	3.1792	2.5166
N4	1.3327	2.6935	2.2784		3.1792	2.5166	0.9970	0.9983
H5	2.0089	2.7847	0.9970	3.1792		1.7145	4.0000	3.5084
H6	2.0556	3.6325	0.9983	2.5166	1.7145		3.5084	2.3423
H7	2.0089	2.7847	3.1792	0.9970	4.0000	3.5084		1.7145
H8	2.0556	3.6325	2.5166	0.9983	3.5084	2.3423	1.7145

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	118.436	C1	N3	H6	123.097
C1	N4	H7	118.436	C1	N4	H8	123.097
S2	C1	N3	121.262	S2	C1	N4	121.262
N3	C1	N4	117.477	H5	N3	H6	118.467
H7	N4	H8	118.467

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: HF/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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Number	Element	Mulliken	CHELPG	ESP
1	C	0.421	0.562	0.407
2	S	-0.139	-0.585	-0.549
3	N	-0.895	-0.714	-0.636
4	N	-0.895	-0.714	-0.636
5	H	0.400	0.345	0.337
6	H	0.354	0.382	0.370
7	H	0.400	0.345	0.337
8	H	0.354	0.382	0.370

	x	y	z	Total
	0.000	0.000	-6.858	6.858
CHELPG	0.000	0.000	-6.987	6.987
AIM
ESP	0.000	0.000	-6.998	6.998

<r²>	103.609
(<r²>)^1/2	10.179

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: HF/3-21G

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)