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	hartrees
Energy at 0K	-26.741703
Energy at 298.15K	-26.745464
HF Energy	-26.741703
Nuclear repulsion energy	35.042603

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'	3671	3350	6.09	236.54	0.33	0.50
2	A'	3272	2986	25.70	106.14	0.44	0.61
3	A'	2720	2482	0.82	149.35	0.33	0.49
4	A'	1767	1612	195.68	20.33	0.28	0.44
5	A'	1490	1360	38.24	13.18	0.14	0.24
6	A'	1260	1150	48.73	15.93	0.75	0.85
7	A'	986	899	66.63	8.08	0.65	0.79
8	A'	734	670	71.82	13.06	0.21	0.34
9	A'	445	406	22.54	7.68	0.45	0.62
10	A"	1187	1083	5.80	0.59	0.75	0.86
11	A"	807	737	126.68	2.54	0.75	0.86
12	A"	355	324	74.12	3.48	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.240	1.074
C2	0.000	0.803
S3	-0.621	-0.900
H4	1.465	2.059
H5	-0.807	1.523
H6	0.594	-1.518

	N1	C2	S3	H4	H5	H6
N1		1.2695	2.7134	1.0101	2.0959	2.6714
C2	1.2695		1.8132	1.9294	1.0815	2.3961
S3	2.7134	1.8132		3.6204	2.4308	1.3631
H4	1.0101	1.9294	3.6204		2.3340	3.6814
H5	2.0959	1.0815	2.4308	2.3340		3.3486
H6	2.6714	2.3961	1.3631	3.6814	3.3486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.343	N1	C2	H5	125.932
C2	N1	H4	115.162	C2	S3	H6	96.920
S3	C2	H5	111.725

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

using model chemistry: HF/CEP-121G

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	-0.263
2	C	-0.313
3	S	0.054
4	H	0.252
5	H	0.180
6	H	0.090

	x	y	z	Total
	-0.441	1.972	0.000	2.021
CHELPG
AIM
ESP

	x	y	z
x	5.975	1.208	0.000
y	1.208	6.254	0.000
z	0.000	0.000	2.618

<r²>	50.792
(<r²>)^1/2	7.127