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	hartrees
Energy at 0K	-492.801413
Energy at 298.15K	-492.805007
HF Energy	-492.801413
Nuclear repulsion energy	94.236641

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'	3515	3515	8.82	192.02	0.32	0.49
2	A'	3092	3092	22.80	108.45	0.40	0.57
3	A'	2714	2714	2.62	111.48	0.32	0.48
4	A'	1717	1717	180.69	16.15	0.24	0.39
5	A'	1401	1401	24.37	5.70	0.11	0.20
6	A'	1208	1208	26.43	12.61	0.65	0.78
7	A'	930	930	54.68	4.78	0.53	0.69
8	A'	711	711	79.41	4.47	0.20	0.34
9	A'	435	435	18.61	3.36	0.47	0.64
10	A"	1083	1083	3.23	0.30	0.75	0.86
11	A"	742	742	83.25	3.07	0.75	0.86
12	A"	283	283	46.63	3.72	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.231	1.043
C2	0.000	0.777
S3	-0.612	-0.881
H4	1.376	2.053
H5	-0.816	1.505
H6	0.613	-1.433

	N1	C2	S3	H4	H5	H6
N1		1.2598	2.6646	1.0196	2.0988	2.5527
C2	1.2598		1.7669	1.8765	1.0936	2.2933
S3	2.6646	1.7669		3.5436	2.3942	1.3434
H4	1.0196	1.8765	3.5436		2.2596	3.5685
H5	2.0988	1.0936	2.3942	2.2596		3.2669
H6	2.5527	2.2933	1.3434	3.5685	3.2669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.480	N1	C2	H5	126.051
C2	N1	H4	110.377	C2	S3	H6	94.018
S3	C2	H5	111.469

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

using model chemistry: M06-2X/6-311G**

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	-0.369
2	C	-0.100
3	S	0.019
4	H	0.197
5	H	0.151
6	H	0.101

	x	y	z	Total
	-0.595	1.311	0.000	1.439
CHELPG
AIM
ESP

	x	y	z
x	5.917	1.273	0.000
y	1.273	6.599	0.000
z	0.000	0.000	2.726

<r²>	67.486
(<r²>)^1/2	8.215