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	hartrees
Energy at 0K	-544.233159
Energy at 298.15K	-544.239057
HF Energy	-543.852680
Nuclear repulsion energy	154.060607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3659	3546	21.68
2	A	3526	3417	28.76
3	A	1738	1685	69.22
4	A	1426	1383	264.68
5	A	1078	1044	73.46
6	A	685	664	22.19
7	A	560	543	0.00
8	A	458	444	3.81
9	A	324	314	0.00
10	B	3657	3544	79.06
11	B	3516	3408	79.69
12	B	1702	1650	183.88
13	B	1487	1441	189.06
14	B	1081	1048	12.26
15	B	677	656	208.71
16	B	658	637	131.63
17	B	484	469	400.84
18	B	380	368	1.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.360
S2	0.000	0.000	1.401
N3	-0.000	1.157	-1.070
N4	0.000	-1.157	-1.070
H5	0.000	2.029	-0.553
H6	0.000	1.188	-2.085
H7	0.000	-2.029	-0.553
H8	-0.000	-1.188	-2.085

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.7610	1.3576	1.3576	2.0378	2.0942	2.0378	2.0942
S2	1.7610		2.7283	2.7283	2.8169	3.6825	2.8169	3.6825
N3	1.3576	2.7283		2.3145	1.0129	1.0153	3.2275	2.5556
N4	1.3576	2.7283	2.3145		3.2275	2.5556	1.0129	1.0153
H5	2.0378	2.8169	1.0129	3.2275		1.7466	4.0573	3.5626
H6	2.0942	3.6825	1.0153	2.5556	1.7466		3.5626	2.3764
H7	2.0378	2.8169	3.2275	1.0129	4.0573	3.5626		1.7466
H8	2.0942	3.6825	2.5556	1.0153	3.5626	2.3764	1.7466

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.828	C1	N3	H6	123.269
C1	N4	H7	117.828	C1	N4	H8	123.269
S2	C1	N3	121.522	S2	C1	N4	121.522
N3	C1	N4	116.956	H5	N3	H6	118.903
H7	N4	H8	118.903

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: QCISD/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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All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: QCISD/3-21G

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)