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	hartrees
Energy at 0K	-492.826854
Energy at 298.15K	-492.830450
HF Energy	-492.826854
Nuclear repulsion energy	94.423394

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'	3506	3506	14.32	181.19	0.28	0.43
2	A'	3090	3090	17.32	107.98	0.35	0.52
3	A'	2710	2710	4.11	103.22	0.17	0.29
4	A'	1702	1702	198.93	28.22	0.21	0.35
5	A'	1387	1387	22.30	3.18	0.08	0.15
6	A'	1198	1198	26.62	11.16	0.42	0.59
7	A'	926	926	54.29	5.89	0.14	0.25
8	A'	716	716	72.37	6.10	0.05	0.10
9	A'	431	431	18.71	3.33	0.30	0.46
10	A"	1080	1080	2.88	0.25	0.75	0.86
11	A"	740	740	75.19	1.45	0.75	0.86
12	A"	295	295	29.06	0.16	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.228	1.050
C2	0.000	0.769
S3	-0.610	-0.880
H4	1.369	2.058
H5	-0.814	1.497
H6	0.607	-1.445

	N1	C2	S3	H4	H5	H6
N1		1.2594	2.6645	1.0178	2.0894	2.5709
C2	1.2594		1.7577	1.8805	1.0915	2.2954
S3	2.6645	1.7577		3.5420	2.3849	1.3416
H4	1.0178	1.8805	3.5420		2.2538	3.5847
H5	2.0894	1.0915	2.3849	2.2538		3.2664
H6	2.5709	2.2954	1.3416	3.5847	3.2664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.199	N1	C2	H5	125.290
C2	N1	H4	110.897	C2	S3	H6	94.614
S3	C2	H5	111.511

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

using model chemistry: M06-2X/daug-cc-pVTZ

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	-0.892
2	C	-0.427
3	S	-0.242
4	H	0.275
5	H	0.939
6	H	0.348

	x	y	z	Total
	-0.858	1.086	0.000	1.384
CHELPG
AIM
ESP

	x	y	z
x	6.928	1.280	0.000
y	1.280	7.665	0.000
z	0.000	0.000	4.818

<r²>	67.423
(<r²>)^1/2	8.211