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	hartrees
Energy at 0K	-492.805970
Energy at 298.15K	-492.809569
HF Energy	-492.805970
Nuclear repulsion energy	94.223535

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'	3511	3322	10.94	185.12	0.31	0.47
2	A'	3098	2932	19.41	110.73	0.37	0.54
3	A'	2706	2561	2.05	106.93	0.26	0.41
4	A'	1712	1620	197.54	22.49	0.19	0.32
5	A'	1400	1325	20.30	5.15	0.09	0.16
6	A'	1196	1132	24.59	12.23	0.66	0.79
7	A'	930	880	54.71	4.28	0.55	0.71
8	A'	715	676	79.55	3.97	0.21	0.35
9	A'	435	411	18.90	4.45	0.45	0.62
10	A"	1084	1026	3.35	0.55	0.75	0.86
11	A"	745	705	88.81	2.22	0.75	0.86
12	A"	286	271	42.94	2.47	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.229	1.049
C2	0.000	0.776
S3	-0.611	-0.882
H4	1.378	2.056
H5	-0.815	1.503
H6	0.614	-1.440

	N1	C2	S3	H4	H5	H6
N1		1.2586	2.6667	1.0189	2.0935	2.5635
C2	1.2586		1.7666	1.8813	1.0925	2.2990
S3	2.6667	1.7666		3.5483	2.3939	1.3458
H4	1.0189	1.8813	3.5483		2.2616	3.5791
H5	2.0935	1.0925	2.3939	2.2616		3.2716
H6	2.5635	2.2990	1.3458	3.5791	3.2716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.765	N1	C2	H5	125.708
C2	N1	H4	110.955	C2	S3	H6	94.260
S3	C2	H5	111.527

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

using model chemistry: M06-2X/TZVP

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	-0.338
2	C	-0.061
3	S	-0.061
4	H	0.201
5	H	0.140
6	H	0.118

	x	y	z	Total
	-0.727	1.316	0.000	1.504
CHELPG
AIM
ESP

	x	y	z
x	6.172	1.301	0.000
y	1.301	6.751	0.000
z	0.000	0.000	3.174

<r²>	67.565
(<r²>)^1/2	8.220