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	hartrees
Energy at 0K	-491.589517
Energy at 298.15K	-491.593302
HF Energy	-491.589517
Nuclear repulsion energy	94.322568

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'	3725	3392	12.39	172.65	0.29	0.45
2	A'	3246	2956	22.01	97.16	0.37	0.54
3	A'	2857	2601	1.56	103.88	0.19	0.32
4	A'	1829	1665	219.19	38.89	0.21	0.35
5	A'	1498	1364	36.83	3.64	0.05	0.10
6	A'	1302	1185	23.19	10.63	0.45	0.62
7	A'	1004	915	54.44	4.35	0.23	0.37
8	A'	756	689	72.59	6.21	0.05	0.10
9	A'	450	410	21.74	3.88	0.29	0.45
10	A"	1173	1068	4.26	0.17	0.75	0.86
11	A"	794	723	78.61	1.47	0.75	0.86
12	A"	368	335	37.28	0.19	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	-0.814	1.500
H6	0.599	-1.479

	N1	C2	S3	H4	H5	H6
N1		1.2508	2.6703	1.0069	2.0757	2.6198
C2	1.2508		1.7691	1.8670	1.0896	2.3326
S3	2.6703	1.7691		3.5402	2.3972	1.3393
H4	1.0069	1.8670	3.5402		2.2364	3.6226
H5	2.0757	1.0896	2.3972	2.2364		3.2970
H6	2.6198	2.3326	1.3393	3.6226	3.2970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.406	N1	C2	H5	124.830
C2	N1	H4	111.122	C2	S3	H6	96.270
S3	C2	H5	111.764

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

using model chemistry: HF/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	-0.471
2	C	0.306
3	S	0.163
4	H	0.035
5	H	-0.199
6	H	0.167

	x	y	z	Total
	-0.846	1.267	0.000	1.524
CHELPG
AIM
ESP

	x	y	z
x	6.581	1.195	0.000
y	1.195	7.072	0.000
z	0.000	0.000	4.583

<r²>	67.872
(<r²>)^1/2	8.238