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	hartrees
Energy at 0K	-548.242703
Energy at 298.15K	-548.248478
HF Energy	-548.242703
Nuclear repulsion energy	157.269627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3690	3561	18.02
2	A	3557	3432	6.87
3	A	1653	1595	65.39
4	A	1415	1366	260.82
5	A	1073	1035	49.80
6	A	767	740	9.20
7	A	507	489	39.65
8	A	444	428	7.39
9	A	356	343	118.49
10	B	3689	3560	56.40
11	B	3550	3426	39.63
12	B	1628	1571	190.88
13	B	1439	1389	82.47
14	B	1064	1027	15.05
15	B	636	613	12.95
16	B	589	569	94.52
17	B	391	377	189.45
18	B	386	373	114.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.297
S2	0.000	0.000	1.352
N3	0.000	1.146	-1.059
N4	0.000	-1.146	-1.059
H5	0.194	1.987	-0.535
H6	0.424	1.109	-1.977
H7	-0.194	-1.987	-0.535
H8	-0.424	-1.109	-1.977

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6492	1.3764	1.3764	2.0110	2.0568	2.0110	2.0568
S2	1.6492		2.6696	2.6696	2.7476	3.5342	2.7476	3.5342
N3	1.3764	2.6696		2.2929	1.0094	1.0119	3.1832	2.4715
N4	1.3764	2.6696	2.2929		3.1832	2.4715	1.0094	1.0119
H5	2.0110	2.7476	1.0094	3.1832		1.7039	3.9937	3.4707
H6	2.0568	3.5342	1.0119	2.4715	1.7039		3.4707	2.3740
H7	2.0110	2.7476	3.1832	1.0094	3.9937	3.4707		1.7039
H8	2.0568	3.5342	2.4715	1.0119	3.4707	2.3740	1.7039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.010	C1	N3	H6	118.095
C1	N4	H7	114.010	C1	N4	H8	118.095
S2	C1	N3	123.597	S2	C1	N4	123.597
N3	C1	N4	112.806	H5	N3	H6	114.901
H7	N4	H8	114.901

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)