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	hartrees
Energy at 0K	-492.823690
Energy at 298.15K	-492.827300
HF Energy	-492.823690
Nuclear repulsion energy	94.415478

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'	3504	3347	10.06	190.61	0.30	0.46
2	A'	3091	2952	21.49	109.48	0.37	0.54
3	A'	2710	2588	2.85	100.94	0.24	0.39
4	A'	1709	1632	181.87	20.07	0.23	0.38
5	A'	1390	1328	24.69	4.45	0.08	0.14
6	A'	1200	1146	29.05	10.73	0.56	0.72
7	A'	926	884	52.18	4.28	0.36	0.53
8	A'	715	682	70.03	4.76	0.14	0.25
9	A'	430	411	18.59	3.35	0.37	0.54
10	A"	1084	1036	3.63	0.26	0.75	0.86
11	A"	740	707	73.70	2.35	0.75	0.86
12	A"	297	283	34.41	1.80	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.228	1.049
C2	0.000	0.770
S3	-0.610	-0.880
H4	1.367	2.058
H5	-0.815	1.496
H6	0.609	-1.440

	N1	C2	S3	H4	H5	H6
N1		1.2590	2.6639	1.0182	2.0912	2.5651
C2	1.2590		1.7591	1.8778	1.0916	2.2931
S3	2.6639	1.7591		3.5406	2.3851	1.3416
H4	1.0182	1.8778	3.5406		2.2531	3.5792
H5	2.0912	1.0916	2.3851	2.2531		3.2640
H6	2.5651	2.2931	1.3416	3.5792	3.2640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.069	N1	C2	H5	125.511
C2	N1	H4	110.653	C2	S3	H6	94.422
S3	C2	H5	111.421

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

using model chemistry: M06-2X/cc-pVTZ

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	-0.298
2	C	-0.012
3	S	-0.099
4	H	0.171
5	H	0.104
6	H	0.133

	x	y	z	Total
	-0.775	1.147	0.000	1.384
CHELPG
AIM
ESP

	x	y	z
x	6.232	1.247	0.000
y	1.247	7.029	0.000
z	0.000	0.000	3.443

<r²>	67.273
(<r²>)^1/2	8.202