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	hartrees
Energy at 0K	-541.719813
Energy at 298.15K	-541.725217
Nuclear repulsion energy	151.698438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3600	3331	3.54
2	A	3384	3131	1.79
3	A	1737	1607	1.90
4	A	1479	1368	110.91
5	A	1123	1039	12.48
6	A	789	730	55.37
7	A	675	624	136.53
8	A	410	380	3.94
9	A	370	343	66.89
10	B	3596	3327	0.60
11	B	3388	3135	5.51
12	B	1716	1588	20.79
13	B	1323	1224	51.65
14	B	1096	1014	18.05
15	B	643	595	333.86
16	B	504	466	58.29
17	B	372	344	5.84
18	B	342	316	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.253
S2	0.000	0.000	1.388
N3	0.000	1.201	-1.114
N4	0.000	-1.201	-1.114
H5	0.399	2.023	-0.570
H6	0.612	1.059	-1.975
H7	-0.399	-2.023	-0.570
H8	-0.612	-1.059	-1.975

	C1	S2	N3	N4	H5	H6	H7	H8
C1		1.6404	1.4778	1.4778	2.0860	2.1122	2.0860	2.1122
S2	1.6404		2.7748	2.7748	2.8432	3.5779	2.8432	3.5779
N3	1.4778	2.7748		2.4022	1.0630	1.0660	3.2936	2.4948
N4	1.4778	2.7748	2.4022		3.2936	2.4948	1.0630	1.0660
H5	2.0860	2.8432	1.0630	3.2936		1.7166	4.1235	3.5345
H6	2.1122	3.5779	1.0660	2.4948	1.7166		3.5345	2.4465
H7	2.0860	2.8432	3.2936	1.0630	4.1235	3.5345		1.7166
H8	2.1122	3.5779	2.4948	1.0660	3.5345	2.4465	1.7166

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	109.283	C1	N3	H6	111.229
C1	N4	H7	109.283	C1	N4	H8	111.229
S2	C1	N3	125.635	S2	C1	N4	125.635
N3	C1	N4	108.730	H5	N3	H6	107.472
H7	N4	H8	107.472

All results from a given calculation for NH₂CSNH₂ (Thiourea)

using model chemistry: BLYP/STO-3G

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
1	C	-0.006
2	S	-0.007
3	N	-0.347
4	N	-0.347
5	H	0.180
6	H	0.174
7	H	0.180
8	H	0.174

	x	y	z
x	1.131	0.361	0.000
y	0.361	3.652	0.000
z	0.000	0.000	6.007

<r²>	105.351
(<r²>)^1/2	10.264

All results from a given calculation for NH2CSNH2 (Thiourea)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for NH₂CSNH₂ (Thiourea)