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	hartrees
Energy at 0K	-487.250748
Energy at 298.15K	-487.254355
HF Energy	-487.250748
Nuclear repulsion energy	92.590807

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'	3424	3424	15.31	97.81	0.25	0.41
2	A'	3322	3322	1.24	45.68	0.66	0.80
3	A'	2973	2973	11.01	60.18	0.28	0.44
4	A'	1705	1705	73.20	8.08	0.17	0.30
5	A'	1443	1443	26.71	5.65	0.10	0.19
6	A'	1326	1326	6.83	21.66	0.72	0.84
7	A'	1044	1044	31.56	6.25	0.46	0.63
8	A'	829	829	37.72	5.55	0.28	0.44
9	A'	425	425	11.84	3.07	0.55	0.71
10	A"	1088	1088	0.67	0.49	0.75	0.86
11	A"	730	730	39.75	3.76	0.75	0.86
12	A"	428	428	24.30	6.25	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.301	1.009
C2	0.000	0.777
S3	-0.643	-0.869
H4	1.394	2.084
H5	-0.801	1.545
H6	0.590	-1.448

	N1	C2	S3	H4	H5	H6
N1		1.3213	2.7030	1.0793	2.1695	2.5573
C2	1.3213		1.7678	1.9107	1.1096	2.3021
S3	2.7030	1.7678		3.5877	2.4194	1.3622
H4	1.0793	1.9107	3.5877		2.2606	3.6222
H5	2.1695	1.1096	2.4194	2.2606		3.3004
H6	2.5573	2.3021	1.3622	3.6222	3.3004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	121.418	N1	C2	H5	126.149
C2	N1	H4	105.032	C2	S3	H6	93.800
S3	C2	H5	112.433

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

using model chemistry: TPSSh/STO-3G

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	-0.295
2	C	-0.087
3	S	0.159
4	H	0.140
5	H	0.070
6	H	0.013

	x	y	z	Total
	-1.052	0.432	0.000	1.137
CHELPG
AIM
ESP

	x	y	z
x	3.181	0.914	0.000
y	0.914	4.039	0.000
z	0.000	0.000	0.561

<r²>	67.187
(<r²>)^1/2	8.197