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	hartrees
Energy at 0K	-492.833158
Energy at 298.15K	-492.836883
HF Energy	-492.833158
Nuclear repulsion energy	94.149395

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'	3525	3366	5.22	186.73	0.31	0.48
2	A'	3081	2942	26.00	119.95	0.38	0.55
3	A'	2709	2587	0.48	107.99	0.26	0.42
4	A'	1699	1623	193.21	23.13	0.20	0.33
5	A'	1401	1338	20.37	5.56	0.09	0.16
6	A'	1205	1151	27.31	11.94	0.65	0.79
7	A'	940	898	52.44	4.19	0.58	0.73
8	A'	716	684	82.73	3.67	0.21	0.35
9	A'	436	417	18.13	4.41	0.46	0.63
10	A"	1079	1031	2.91	0.46	0.75	0.86
11	A"	745	712	87.21	2.19	0.75	0.86
12	A"	393	376	43.76	2.71	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.228	1.055
C2	0.000	0.774
S3	-0.610	-0.884
H4	1.371	2.062
H5	-0.819	1.499
H6	0.611	-1.455

	N1	C2	S3	H4	H5	H6
N1		1.2595	2.6712	1.0170	2.0948	2.5843
C2	1.2595		1.7667	1.8808	1.0937	2.3112
S3	2.6712	1.7667		3.5496	2.3918	1.3474
H4	1.0170	1.8808	3.5496		2.2616	3.5977
H5	2.0948	1.0937	2.3918	2.2616		3.2815
H6	2.5843	2.3112	1.3474	3.5977	3.2815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.058	N1	C2	H5	125.647
C2	N1	H4	110.963	C2	S3	H6	94.879
S3	C2	H5	111.295

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

using model chemistry: wB97X-D/TZVP

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	-0.083
3	S	-0.059
4	H	0.192
5	H	0.134
6	H	0.114

	x	y	z	Total
	-0.722	1.292	0.000	1.480
CHELPG
AIM
ESP

	x	y	z
x	6.191	1.284	0.000
y	1.284	6.754	0.000
z	0.000	0.000	3.164

<r²>	67.583
(<r²>)^1/2	8.221