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	hartrees
Energy at 0K	-492.811440
Energy at 298.15K	-492.815085
HF Energy	-492.811440
Nuclear repulsion energy	93.283337

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'	3383	3383	1.64	216.06	0.30	0.46
2	A'	2991	2991	35.50	143.95	0.39	0.56
3	A'	2609	2609	0.29	108.46	0.17	0.28
4	A'	1599	1599	192.30	22.87	0.20	0.33
5	A'	1335	1335	19.14	2.12	0.13	0.24
6	A'	1177	1177	27.54	14.32	0.36	0.53
7	A'	896	896	46.92	6.93	0.16	0.27
8	A'	681	681	73.72	8.65	0.12	0.21
9	A'	417	417	14.92	4.03	0.28	0.43
10	A"	1006	1006	1.32	0.61	0.75	0.86
11	A"	710	710	74.79	1.76	0.75	0.86
12	A"	387	387	26.76	0.09	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.249	1.058
C2	0.000	0.777
S3	-0.619	-0.887
H4	1.378	2.078
H5	-0.833	1.505
H6	0.614	-1.467

	N1	C2	S3	H4	H5	H6
N1		1.2799	2.6965	1.0279	2.1289	2.6035
C2	1.2799		1.7752	1.8954	1.1062	2.3262
S3	2.6965	1.7752		3.5748	2.4015	1.3625
H4	1.0279	1.8954	3.5748		2.2842	3.6261
H5	2.1289	1.1062	2.4015	2.2842		3.3053
H6	2.6035	2.3262	1.3625	3.6261	3.3053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.097	N1	C2	H5	126.144
C2	N1	H4	109.945	C2	S3	H6	94.783
S3	C2	H5	110.759

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

using model chemistry: B97D3/aug-cc-pVDZ

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	-0.325
2	C	0.435
3	S	0.099
4	H	-0.007
5	H	-0.329
6	H	0.127

	x	y	z	Total
	-0.857	0.958	0.000	1.286
CHELPG
AIM
ESP

	x	y	z
x	7.292	1.399	0.000
y	1.399	8.154	0.000
z	0.000	0.000	4.901

<r²>	68.662
(<r²>)^1/2	8.286