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	hartrees
Energy at 0K	-492.624348
Energy at 298.15K	-492.628051
HF Energy	-492.624348
Nuclear repulsion energy	93.974904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3505	3372	6.69	194.85	0.29	0.45
2	A'	3080	2964	22.89	125.48	0.37	0.54
3	A'	2687	2585	2.04	106.10	0.17	0.28
4	A'	1682	1618	197.34	27.17	0.20	0.34
5	A'	1370	1318	22.09	2.18	0.09	0.16
6	A'	1197	1151	25.91	12.79	0.39	0.56
7	A'	917	883	51.32	5.85	0.16	0.28
8	A'	719	691	71.12	6.36	0.09	0.17
9	A'	424	408	18.64	3.45	0.28	0.44
10	A"	1051	1011	1.86	0.30	0.75	0.86
11	A"	735	707	77.06	1.55	0.75	0.86
12	A"	394	379	30.23	0.08	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.238	1.049
C2	0.000	0.771
S3	-0.614	-0.880
H4	1.375	2.062
H5	-0.824	1.503
H6	0.614	-1.456

	N1	C2	S3	H4	H5	H6
N1		1.2688	2.6746	1.0219	2.1107	2.5814
C2	1.2688		1.7616	1.8860	1.1016	2.3098
S3	2.6746	1.7616		3.5514	2.3917	1.3570
H4	1.0219	1.8860	3.5514		2.2685	3.5988
H5	2.1107	1.1016	2.3917	2.2685		3.2892
H6	2.5814	2.3098	1.3570	3.5988	3.2892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.089	N1	C2	H5	125.710
C2	N1	H4	110.374	C2	S3	H6	94.684
S3	C2	H5	111.202

All results from a given calculation for NHCHSH (Methanimidothioic acid)

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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	N	-0.375
2	C	0.382
3	S	0.080
4	H	0.013
5	H	-0.270
6	H	0.169

	x	y	z	Total
	-0.832	1.050	0.000	1.340
CHELPG
AIM
ESP

	x	y	z
x	7.005	1.317	0.000
y	1.317	7.745	0.000
z	0.000	0.000	4.749

<r²>	67.832
(<r²>)^1/2	8.236