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	hartrees
Energy at 0K	-492.848970
Energy at 298.15K	-492.852605
HF Energy	-492.848970
Nuclear repulsion energy	93.795079

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'	3396	3396	2.69	220.32	0.29	0.45
2	A'	2981	2981	34.96	143.05	0.38	0.55
3	A'	2624	2624	0.74	109.21	0.17	0.28
4	A'	1600	1600	190.09	23.50	0.20	0.34
5	A'	1343	1343	19.89	2.31	0.19	0.32
6	A'	1174	1174	29.49	13.68	0.33	0.49
7	A'	902	902	49.69	7.38	0.13	0.23
8	A'	677	677	75.32	8.87	0.10	0.17
9	A'	419	419	14.27	3.84	0.29	0.45
10	A"	1015	1015	1.50	0.58	0.75	0.86
11	A"	711	711	73.00	1.73	0.75	0.86
12	A"	388	388	25.78	0.18	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.238	1.061
C2	0.000	0.771
S3	-0.613	-0.885
H4	1.370	2.075
H5	-0.830	1.490
H6	0.607	-1.464

	N1	C2	S3	H4	H5	H6
N1		1.2712	2.6857	1.0223	2.1119	2.6022
C2	1.2712		1.7659	1.8910	1.0981	2.3159
S3	2.6857	1.7659		3.5626	2.3847	1.3509
H4	1.0223	1.8910	3.5626		2.2764	3.6197
H5	2.1119	1.0981	2.3847	2.2764		3.2849
H6	2.6022	2.3159	1.3509	3.6197	3.2849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.504	N1	C2	H5	125.929
C2	N1	H4	110.610	C2	S3	H6	95.047
S3	C2	H5	110.567

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

using model chemistry: B97D3/daug-cc-pVTZ

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	-0.868
2	C	0.188
3	S	-0.328
4	H	0.168
5	H	0.679
6	H	0.161

	x	y	z	Total
	-0.863	0.941	0.000	1.277
CHELPG
AIM
ESP

	x	y	z
x	7.329	1.368	0.000
y	1.368	8.209	0.000
z	0.000	0.000	5.024

<r²>	68.124
(<r²>)^1/2	8.254