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	hartrees
Energy at 0K	-547.306432
Energy at 298.15K	-547.312483
HF Energy	-546.672276
Nuclear repulsion energy	157.051308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3727	3569	13.28
2	A	3609	3455	14.29
3	A	1737	1663	66.00
4	A	1463	1401	309.77
5	A	1109	1062	89.38
6	A	780	747	3.07
7	A	627	601	237.87
8	A	475	455	13.20
9	A	401	384	145.07
10	B	3727	3568	44.03
11	B	3604	3450	47.21
12	B	1715	1642	181.73
13	B	1458	1396	102.15
14	B	1135	1086	14.75
15	B	674	645	227.60
16	B	602	577	146.74
17	B	449	430	153.38
18	B	411	393	2.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.307
S2	0.000	0.000	1.358
N3	-0.104	1.141	-1.063
N4	0.104	-1.141	-1.063
H5	0.000	1.995	-0.540
H6	0.358	1.137	-1.960
H7	0.000	-1.995	-0.540
H8	-0.358	-1.137	-1.960

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6650	1.3720	1.3720	2.0082	2.0377	2.0082	2.0377
S2	1.6650		2.6777	2.6777	2.7531	3.5254	2.7531	3.5254
N3	1.3720	2.6777		2.2907	1.0067	1.0095	3.1802	2.4608
N4	1.3720	2.6777	2.2907		3.1802	2.4608	1.0067	1.0095
H5	2.0082	2.7531	1.0067	3.1802		1.6976	3.9893	3.4568
H6	2.0377	3.5254	1.0095	2.4608	1.6976		3.4568	2.3833
H7	2.0082	2.7531	3.1802	1.0067	3.9893	3.4568		1.6976
H8	2.0377	3.5254	2.4608	1.0095	3.4568	2.3833	1.6976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.302	C1	N3	H6	116.838
C1	N4	H7	114.302	C1	N4	H8	116.838
S2	C1	N3	123.407	S2	C1	N4	123.407
N3	C1	N4	113.186	H5	N3	H6	114.699
H7	N4	H8	114.699

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: QCISD/6-311G*

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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All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: QCISD/6-311G*

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)