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	hartrees
Energy at 0K	-492.625155
Energy at 298.15K	-492.628860
HF Energy	-492.625155
Nuclear repulsion energy	93.977986

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'	3504	3504	6.84	197.33	0.28	0.44
2	A'	3079	3079	23.29	125.29	0.36	0.53
3	A'	2688	2688	2.14	108.55	0.16	0.28
4	A'	1681	1681	197.35	27.20	0.20	0.34
5	A'	1371	1371	21.49	2.23	0.12	0.21
6	A'	1197	1197	26.16	12.68	0.36	0.53
7	A'	917	917	50.90	6.45	0.14	0.25
8	A'	718	718	71.03	6.90	0.08	0.14
9	A'	423	423	18.48	3.34	0.30	0.46
10	A"	1052	1052	1.80	0.32	0.75	0.86
11	A"	735	735	75.78	1.51	0.75	0.86
12	A"	393	393	29.47	0.13	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.238	1.050
C2	0.000	0.771
S3	-0.614	-0.880
H4	1.374	2.062
H5	-0.822	1.503
H6	0.614	-1.456

	N1	C2	S3	H4	H5	H6
N1		1.2688	2.6748	1.0218	2.1095	2.5819
C2	1.2688		1.7616	1.8855	1.1008	2.3099
S3	2.6748	1.7616		3.5511	2.3918	1.3567
H4	1.0218	1.8855	3.5511		2.2664	3.5993
H5	2.1095	1.1008	2.3918	2.2664		3.2888
H6	2.5819	2.3099	1.3567	3.5993	3.2888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.100	N1	C2	H5	125.652
C2	N1	H4	110.335	C2	S3	H6	94.700
S3	C2	H5	111.248

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

using model chemistry: HSEh1PBE/daug-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	0.007
2	C	0.480
3	S	0.058
4	H	-0.159
5	H	-0.524
6	H	0.138

	x	y	z	Total
	-0.839	1.042	0.000	1.338
CHELPG
AIM
ESP

	x	y	z
x	7.114	1.301	0.000
y	1.301	7.858	0.000
z	0.000	0.000	4.898

<r²>	67.833
(<r²>)^1/2	8.236