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	hartrees
Energy at 0K	-487.204363
Energy at 298.15K	-487.207984
HF Energy	-487.204363
Nuclear repulsion energy	93.345415

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'	3560	3560	5.32	97.41	0.28	0.44
2	A'	3414	3414	1.12	39.87	0.59	0.74
3	A'	3055	3055	7.75	62.61	0.28	0.44
4	A'	1795	1795	79.22	11.53	0.16	0.27
5	A'	1481	1481	25.50	4.80	0.10	0.17
6	A'	1334	1334	9.97	22.41	0.74	0.85
7	A'	1076	1076	34.48	5.51	0.52	0.68
8	A'	849	849	40.21	3.85	0.27	0.42
9	A'	439	439	12.44	3.00	0.57	0.72
10	A"	1141	1141	1.87	0.27	0.75	0.86
11	A"	752	752	38.80	4.01	0.75	0.86
12	A"	390	390	28.84	6.84	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.280	1.008
C2	0.000	0.774
S3	-0.635	-0.867
H4	1.398	2.069
H5	-0.793	1.541
H6	0.591	-1.434

	N1	C2	S3	H4	H5	H6
N1		1.3015	2.6801	1.0676	2.1407	2.5371
C2	1.3015		1.7596	1.9053	1.1032	2.2858
S3	2.6801	1.7596		3.5709	2.4133	1.3509
H4	1.0676	1.9053	3.5709		2.2532	3.5945
H5	2.1407	1.1032	2.4133	2.2532		3.2812
H6	2.5371	2.2858	1.3509	3.5945	3.2812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	121.499	N1	C2	H5	125.603
C2	N1	H4	106.658	C2	S3	H6	93.660
S3	C2	H5	112.898

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

using model chemistry: M06-2X/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	-0.306
2	C	-0.077
3	S	0.149
4	H	0.150
5	H	0.074
6	H	0.010

	x	y	z	Total
	-0.957	0.694	0.000	1.182
CHELPG
AIM
ESP

	x	y	z
x	3.139	0.851	0.000
y	0.851	3.859	0.000
z	0.000	0.000	0.535

<r²>	66.394
(<r²>)^1/2	8.148