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	hartrees
Energy at 0K	-491.599185
Energy at 298.15K	-491.602984
HF Energy	-491.599185
Nuclear repulsion energy	94.637870

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'	3725	3384	7.93	186.22	0.33	0.50
2	A'	3232	2936	31.63	99.78	0.41	0.58
3	A'	2878	2615	0.86	119.75	0.34	0.51
4	A'	1846	1677	196.65	25.39	0.28	0.44
5	A'	1520	1381	37.27	6.43	0.10	0.18
6	A'	1308	1188	24.70	12.08	0.67	0.80
7	A'	1019	926	58.56	4.70	0.63	0.77
8	A'	759	689	75.17	4.48	0.15	0.26
9	A'	459	417	21.15	4.07	0.47	0.64
10	A"	1191	1082	6.40	0.16	0.75	0.86
11	A"	799	726	80.66	3.34	0.75	0.86
12	A"	370	336	52.78	3.51	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.211	1.062
C2	0.000	0.776
S3	-0.601	-0.886
H4	1.349	2.056
H5	-0.811	1.496
H6	0.596	-1.467

	N1	C2	S3	H4	H5	H6
N1		1.2442	2.6601	1.0040	2.0686	2.6021
C2	1.2442		1.7677	1.8597	1.0843	2.3211
S3	2.6601	1.7677		3.5297	2.3910	1.3304
H4	1.0040	1.8597	3.5297		2.2324	3.6024
H5	2.0686	1.0843	2.3910	2.2324		3.2798
H6	2.6021	2.3211	1.3304	3.6024	3.2798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.119	N1	C2	H5	125.197
C2	N1	H4	111.170	C2	S3	H6	96.012
S3	C2	H5	111.684

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

using model chemistry: HF/6-311G**

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	-0.390
2	C	0.005
3	S	0.011
4	H	0.178
5	H	0.118
6	H	0.077

	x	y	z	Total
	-0.681	1.447	0.000	1.599
CHELPG
AIM
ESP

	x	y	z
x	5.706	1.134	0.000
y	1.134	6.105	0.000
z	0.000	0.000	2.651

<r²>	67.426
(<r²>)^1/2	8.211