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	hartrees
Energy at 0K	-492.848213
Energy at 298.15K	-492.851936
HF Energy	-492.848213
Nuclear repulsion energy	94.527424

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'	3531	3373	6.65	178.97	0.30	0.46
2	A'	3077	2939	24.18	116.25	0.36	0.53
3	A'	2728	2606	1.79	100.15	0.22	0.36
4	A'	1694	1618	181.07	25.89	0.21	0.35
5	A'	1394	1331	23.78	4.30	0.07	0.14
6	A'	1211	1156	28.72	10.26	0.55	0.71
7	A'	944	902	51.57	3.67	0.41	0.58
8	A'	720	687	73.55	3.51	0.13	0.23
9	A'	434	414	18.31	3.62	0.37	0.54
10	A"	1079	1031	3.02	0.19	0.75	0.86
11	A"	741	708	75.58	1.76	0.75	0.86
12	A"	398	380	34.60	1.15	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.228	1.051
C2	0.000	0.765
S3	-0.609	-0.878
H4	1.366	2.057
H5	-0.816	1.493
H6	0.601	-1.454

	N1	C2	S3	H4	H5	H6
N1		1.2603	2.6628	1.0158	2.0907	2.5821
C2	1.2603		1.7521	1.8802	1.0930	2.2995
S3	2.6628	1.7521		3.5373	2.3792	1.3403
H4	1.0158	1.8802	3.5373		2.2539	3.5937
H5	2.0907	1.0930	2.3792	2.2539		3.2698
H6	2.5821	2.2995	1.3403	3.5937	3.2698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.423	N1	C2	H5	125.198
C2	N1	H4	110.932	C2	S3	H6	95.149
S3	C2	H5	111.378

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

using model chemistry: wB97X-D/Def2TZVPP

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	-0.294
2	C	0.034
3	S	-0.088
4	H	0.137
5	H	0.088
6	H	0.123

	x	y	z	Total
	-0.838	1.099	0.000	1.382
CHELPG
AIM
ESP

	x	y	z
x	6.394	1.276	0.000
y	1.276	7.055	0.000
z	0.000	0.000	3.706

<r²>	67.110
(<r²>)^1/2	8.192