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	hartrees
Energy at 0K	-491.590391
Energy at 298.15K	-491.594178
HF Energy	-491.590391
Nuclear repulsion energy	94.322218

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'	3724	3396	12.76	173.43	0.29	0.45
2	A'	3244	2958	22.14	96.02	0.37	0.54
3	A'	2857	2605	1.65	105.69	0.19	0.32
4	A'	1828	1667	219.24	39.02	0.21	0.34
5	A'	1500	1368	35.71	3.88	0.07	0.13
6	A'	1302	1187	23.71	10.45	0.42	0.59
7	A'	1004	916	53.99	4.67	0.20	0.34
8	A'	756	689	72.61	6.72	0.05	0.09
9	A'	450	411	21.56	3.75	0.31	0.47
10	A"	1173	1070	4.27	0.38	0.75	0.86
11	A"	794	724	77.53	1.42	0.75	0.86
12	A"	367	335	36.45	0.25	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.216	1.067
C2	0.000	0.775
S3	-0.603	-0.888
H4	1.350	2.065
H5	-0.813	1.500
H6	0.598	-1.480

	N1	C2	S3	H4	H5	H6
N1		1.2508	2.6704	1.0068	2.0748	2.6205
C2	1.2508		1.7692	1.8666	1.0890	2.3331
S3	2.6704	1.7692		3.5400	2.3974	1.3391
H4	1.0068	1.8666	3.5400		2.2348	3.6233
H5	2.0748	1.0890	2.3974	2.2348		3.2971
H6	2.6205	2.3331	1.3391	3.6233	3.2971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.403	N1	C2	H5	124.790
C2	N1	H4	111.089	C2	S3	H6	96.301
S3	C2	H5	111.808

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

using model chemistry: HF/daug-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	-0.047
2	C	0.438
3	S	0.182
4	H	-0.155
5	H	-0.483
6	H	0.065

	x	y	z	Total
	-0.848	1.260	0.000	1.519
CHELPG
AIM
ESP

	x	y	z
x	6.683	1.180	0.000
y	1.180	7.176	0.000
z	0.000	0.000	4.711

<r²>	67.875
(<r²>)^1/2	8.239