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	hartrees
Energy at 0K	-27.476820
Energy at 298.15K	-27.480467
HF Energy	-27.476820
Nuclear repulsion energy	34.979798

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'	3458	3339	0.64	192.87	0.32	0.48
2	A'	3069	2963	50.24	96.90	0.44	0.61
3	A'	2662	2571	1.96	115.09	0.32	0.49
4	A'	1642	1586	185.42	20.46	0.16	0.28
5	A'	1377	1330	24.61	6.51	0.21	0.35
6	A'	1211	1170	22.48	16.79	0.70	0.82
7	A'	930	898	48.48	6.33	0.52	0.69
8	A'	700	676	76.66	6.83	0.25	0.40
9	A'	417	402	17.67	3.86	0.43	0.61
10	A"	1037	1002	0.94	0.50	0.75	0.86
11	A"	722	698	92.72	2.16	0.75	0.86
12	A"	384	371	49.07	5.09	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.258	1.065
C2	0.000	0.784
S3	-0.622	-0.893
H4	1.374	2.089
H5	-0.831	1.514
H6	0.612	-1.470

	N1	C2	S3	H4	H5	H6
N1		1.2886	2.7147	1.0307	2.1364	2.6164
C2	1.2886		1.7893	1.8948	1.1057	2.3362
S3	2.7147	1.7893		3.5889	2.4160	1.3623
H4	1.0307	1.8948	3.5889		2.2788	3.6402
H5	2.1364	1.1057	2.4160	2.2788		3.3145
H6	2.6164	2.3362	1.3623	3.6402	3.3145

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.935	N1	C2	H5	126.144
C2	N1	H4	109.056	C2	S3	H6	94.708
S3	C2	H5	110.921

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

using model chemistry: B3LYP/CEP-31G*

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	-0.138
2	C	-0.377
3	S	-0.112
4	H	0.253
5	H	0.222
6	H	0.153

	x	y	z	Total
	-0.824	1.175	0.000	1.435
CHELPG
AIM
ESP

	x	y	z
x	5.737	1.545	0.000
y	1.545	6.692	0.000
z	0.000	0.000	2.301

<r²>	50.051
(<r²>)^1/2	7.075