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	hartrees
Energy at 0K	-547.451760
Energy at 298.15K	-547.457837
HF Energy	-546.672443
Nuclear repulsion energy	157.594265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3747	3549	22.03
2	A	3620	3428	18.67
3	A	1729	1638	74.13
4	A	1468	1390	355.54
5	A	1113	1054	88.03
6	A	802	760	2.36
7	A	624	591	233.00
8	A	480	454	11.94
9	A	401	380	136.86
10	B	3747	3549	50.81
11	B	3615	3423	62.45
12	B	1706	1616	194.85
13	B	1459	1382	107.04
14	B	1125	1065	14.45
15	B	674	639	209.27
16	B	608	575	157.17
17	B	460	436	165.49
18	B	416	394	1.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.302
S2	0.000	0.000	1.351
N3	-0.099	1.139	-1.058
N4	0.099	-1.139	-1.058
H5	0.000	1.993	-0.536
H6	0.357	1.133	-1.958
H7	0.000	-1.993	-0.536
H8	-0.357	-1.133	-1.958

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6524	1.3704	1.3704	2.0067	2.0383	2.0067	2.0383
S2	1.6524		2.6661	2.6661	2.7443	3.5155	2.7443	3.5155
N3	1.3704	2.6661		2.2855	1.0061	1.0087	3.1762	2.4572
N4	1.3704	2.6661	2.2855		3.1762	2.4572	1.0061	1.0087
H5	2.0067	2.7443	1.0061	3.1762		1.6994	3.9859	3.4530
H6	2.0383	3.5155	1.0087	2.4572	1.6994		3.4530	2.3767
H7	2.0067	2.7443	3.1762	1.0061	3.9859	3.4530		1.6994
H8	2.0383	3.5155	2.4572	1.0087	3.4530	2.3767	1.6994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.340	C1	N3	H6	117.103
C1	N4	H7	114.340	C1	N4	H8	117.103
S2	C1	N3	123.497	S2	C1	N4	123.497
N3	C1	N4	113.006	H5	N3	H6	115.018
H7	N4	H8	115.018

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: MP2=FULL/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: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)