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	hartrees
Energy at 0K	-486.996297
Energy at 298.15K	-486.999951
HF Energy	-486.996297
Nuclear repulsion energy	93.138973

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'	3525	3113	8.06	92.57	0.28	0.43
2	A'	3376	2981	1.18	41.58	0.60	0.75
3	A'	3016	2663	9.67	58.22	0.28	0.44
4	A'	1756	1551	77.04	9.60	0.16	0.28
5	A'	1468	1297	27.25	5.03	0.09	0.17
6	A'	1338	1181	8.54	20.85	0.73	0.85
7	A'	1064	940	31.45	5.81	0.49	0.65
8	A'	849	750	41.43	4.65	0.28	0.44
9	A'	438	387	12.67	2.93	0.55	0.71
10	A"	1114	984	1.00	0.31	0.75	0.86
11	A"	747	659	42.06	3.47	0.75	0.86
12	A"	437	386	28.84	6.16	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.289	1.005
C2	0.000	0.773
S3	-0.638	-0.865
H4	1.394	2.070
H5	-0.798	1.539
H6	0.592	-1.442

	N1	C2	S3	H4	H5	H6
N1		1.3102	2.6861	1.0703	2.1544	2.5443
C2	1.3102		1.7584	1.9043	1.1060	2.2923
S3	2.6861	1.7584		3.5706	2.4097	1.3583
H4	1.0703	1.9043	3.5706		2.2553	3.6024
H5	2.1544	1.1060	2.4097	2.2553		3.2886
H6	2.5443	2.2923	1.3583	3.6024	3.2886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	121.488	N1	C2	H5	125.960
C2	N1	H4	105.813	C2	S3	H6	93.816
S3	C2	H5	112.552

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

using model chemistry: HSEh1PBE/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	-0.307
2	C	-0.092
3	S	0.144
4	H	0.152
5	H	0.080
6	H	0.024

	x	y	z	Total
	-0.988	0.551	0.000	1.131
CHELPG
AIM
ESP

	x	y	z
x	3.130	0.883	0.000
y	0.883	3.896	0.000
z	0.000	0.000	0.550

<r²>	66.533
(<r²>)^1/2	8.157