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	hartrees
Energy at 0K	-492.755532
Energy at 298.15K	-492.759129
HF Energy	-492.755532
Nuclear repulsion energy	94.329221

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'	3510	3343	6.60	196.25	0.31	0.48
2	A'	3095	2948	24.94	100.56	0.40	0.58
3	A'	2712	2583	2.19	98.07	0.29	0.45
4	A'	1726	1644	166.54	16.88	0.25	0.40
5	A'	1384	1318	24.60	4.77	0.15	0.25
6	A'	1192	1135	30.72	13.83	0.66	0.80
7	A'	924	880	49.56	4.96	0.47	0.64
8	A'	713	679	68.61	5.30	0.17	0.29
9	A'	427	406	18.29	2.96	0.40	0.58
10	A"	1086	1034	4.74	0.61	0.75	0.86
11	A"	741	705	65.31	4.54	0.75	0.86
12	A"	299	284	34.08	0.35	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.231	1.047
C2	0.000	0.772
S3	-0.610	-0.880
H4	1.366	2.058
H5	-0.822	1.495
H6	0.608	-1.442

	N1	C2	S3	H4	H5	H6
N1		1.2612	2.6650	1.0199	2.1008	2.5657
C2	1.2612		1.7606	1.8760	1.0944	2.2957
S3	2.6650	1.7606		3.5404	2.3837	1.3419
H4	1.0199	1.8760	3.5404		2.2589	3.5809
H5	2.1008	1.0944	2.3837	2.2589		3.2661
H6	2.5657	2.2957	1.3419	3.5809	3.2661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.891	N1	C2	H5	126.057
C2	N1	H4	110.210	C2	S3	H6	94.487
S3	C2	H5	111.053

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

using model chemistry: M06-2X/6-31G(2df,p)

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	-0.405
2	C	0.002
3	S	-0.194
4	H	0.257
5	H	0.145
6	H	0.194

	x	y	z	Total
	-0.621	1.189	0.000	1.341
CHELPG
AIM
ESP

	x	y	z
x	5.831	1.222	0.000
y	1.222	6.649	0.000
z	0.000	0.000	3.296

<r²>	67.117
(<r²>)^1/2	8.192