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	hartrees
Energy at 0K	-490.388083
Energy at 298.15K	-490.391759
HF Energy	-490.388083
Nuclear repulsion energy	93.321671

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'	3218	3218	4.45	241.48	0.31	0.48
2	A'	2968	2968	48.03	120.97	0.49	0.66
3	A'	2644	2644	1.73	93.28	0.33	0.49
4	A'	1583	1583	98.52	7.12	0.24	0.39
5	A'	1348	1348	25.23	10.84	0.22	0.36
6	A'	1181	1181	68.44	17.08	0.74	0.85
7	A'	936	936	53.27	6.16	0.64	0.78
8	A'	661	661	88.07	7.60	0.32	0.49
9	A'	426	426	11.10	3.81	0.48	0.65
10	A"	1039	1039	0.77	0.79	0.75	0.86
11	A"	725	725	90.65	5.78	0.75	0.86
12	A"	416	416	41.76	3.20	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.262	1.028
C2	0.000	0.783
S3	-0.629	-0.876
H4	1.464	2.050
H5	-0.833	1.504
H6	0.604	-1.434

	N1	C2	S3	H4	H5	H6
N1		1.2855	2.6838	1.0421	2.1483	2.5484
C2	1.2855		1.7748	1.9362	1.1013	2.2979
S3	2.6838	1.7748		3.5982	2.3885	1.3533
H4	1.0421	1.9362	3.5982		2.3613	3.5889
H5	2.1483	1.1013	2.3885	2.3613		3.2700
H6	2.5484	2.2979	1.3533	3.5889	3.2700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	121.744	N1	C2	H5	128.176
C2	N1	H4	112.155	C2	S3	H6	93.572
S3	C2	H5	110.080

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

using model chemistry: B97D3/3-21G*

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	-0.527
2	C	-0.136
3	S	0.023
4	H	0.270
5	H	0.210
6	H	0.160

	x	y	z	Total
	-0.437	1.329	0.000	1.399
CHELPG
AIM
ESP

	x	y	z
x	5.523	1.296	0.000
y	1.296	6.275	0.000
z	0.000	0.000	2.065

<r²>	67.994
(<r²>)^1/2	8.246