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	hartrees
Energy at 0K	-492.774995
Energy at 298.15K	-492.778647
HF Energy	-492.774995
Nuclear repulsion energy	93.454175

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'	3389	3389	0.34	217.15	0.32	0.48
2	A'	2998	2998	43.67	121.80	0.43	0.60
3	A'	2645	2645	1.55	106.45	0.32	0.49
4	A'	1625	1625	160.80	11.87	0.22	0.36
5	A'	1360	1360	20.49	6.78	0.19	0.32
6	A'	1185	1185	33.16	15.93	0.69	0.82
7	A'	913	913	47.27	6.80	0.57	0.73
8	A'	682	682	75.85	6.91	0.28	0.44
9	A'	422	422	13.35	3.67	0.46	0.63
10	A"	1017	1017	2.50	0.65	0.75	0.86
11	A"	713	713	70.42	5.48	0.75	0.86
12	A"	396	396	39.77	1.27	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.248	1.052
C2	0.000	0.780
S3	-0.618	-0.885
H4	1.375	2.072
H5	-0.836	1.498
H6	0.608	-1.457

	N1	C2	S3	H4	H5	H6
N1		1.2776	2.6899	1.0273	2.1311	2.5896
C2	1.2776		1.7760	1.8867	1.1019	2.3179
S3	2.6899	1.7760		3.5658	2.3932	1.3524
H4	1.0273	1.8867	3.5658		2.2841	3.6111
H5	2.1311	1.1019	2.3932	2.2841		3.2887
H6	2.5896	2.3179	1.3524	3.6111	3.2887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.664	N1	C2	H5	127.018
C2	N1	H4	109.405	C2	S3	H6	94.653
S3	C2	H5	110.318

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

using model chemistry: B97D3/6-31G**

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	-0.458
2	C	-0.046
3	S	0.027
4	H	0.242
5	H	0.133
6	H	0.101

	x	y	z	Total
	-0.600	1.123	0.000	1.273
CHELPG
AIM
ESP

	x	y	z
x	5.797	1.314	0.000
y	1.314	6.680	0.000
z	0.000	0.000	2.619

<r²>	67.994
(<r²>)^1/2	8.246