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	hartrees
Energy at 0K	-490.237995
Energy at 298.15K	-490.241552
HF Energy	-490.237995
Nuclear repulsion energy	92.424279

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'	3368	3229	1.72	254.73	0.31	0.48
2	A'	3120	2991	19.01	96.56	0.46	0.63
3	A'	2492	2389	1.39	109.76	0.36	0.53
4	A'	1703	1632	144.91	4.78	0.24	0.39
5	A'	1380	1323	22.70	8.47	0.18	0.30
6	A'	1157	1110	73.13	19.78	0.74	0.85
7	A'	915	877	58.37	9.45	0.70	0.82
8	A'	640	613	98.30	11.63	0.31	0.47
9	A'	417	400	12.21	5.82	0.48	0.64
10	A"	1102	1057	2.47	0.34	0.75	0.86
11	A"	747	717	106.05	3.99	0.75	0.86
12	A"	303	290	63.93	7.46	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.241	1.056
C2	0.000	0.820
S3	-0.623	-0.903
H4	1.490	2.060
H5	-0.834	1.521
H6	0.628	-1.454

	N1	C2	S3	H4	H5	H6
N1		1.2634	2.7043	1.0343	2.1267	2.5840
C2	1.2634		1.8317	1.9385	1.0897	2.3588
S3	2.7043	1.8317		3.6391	2.4327	1.3672
H4	1.0343	1.9385	3.6391		2.3857	3.6183
H5	2.1267	1.0897	2.4327	2.3857		3.3147
H6	2.5840	2.3588	1.3672	3.6183	3.3147

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	120.681	N1	C2	H5	129.167
C2	N1	H4	114.695	C2	S3	H6	93.889
S3	C2	H5	110.152

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

using model chemistry: M06-2X/3-21G

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	-0.522
2	C	-0.230
3	S	0.108
4	H	0.290
5	H	0.237
6	H	0.117

	x	y	z	Total
	0.017	1.917	0.000	1.917
CHELPG
AIM
ESP

	x	y	z
x	5.331	1.159	0.000
y	1.159	6.082	0.000
z	0.000	0.000	1.735

<r²>	69.548
(<r²>)^1/2	8.340