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	hartrees
Energy at 0K	-492.847773
Energy at 298.15K	-492.851495
HF Energy	-492.847773
Nuclear repulsion energy	94.371012

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'	3520	3365	4.87	184.20	0.30	0.46
2	A'	3077	2942	26.32	116.05	0.38	0.55
3	A'	2715	2595	1.42	101.31	0.24	0.38
4	A'	1695	1620	176.88	20.62	0.24	0.39
5	A'	1393	1332	24.77	4.83	0.08	0.15
6	A'	1210	1157	30.94	10.18	0.55	0.71
7	A'	939	898	49.41	4.01	0.40	0.57
8	A'	715	683	74.06	4.30	0.14	0.24
9	A'	432	413	17.74	3.40	0.37	0.54
10	A"	1080	1033	3.26	0.19	0.75	0.86
11	A"	741	708	72.28	2.29	0.75	0.86
12	A"	395	377	35.90	1.80	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.227	1.053
C2	0.000	0.770
S3	-0.609	-0.880
H4	1.364	2.060
H5	-0.818	1.494
H6	0.605	-1.454

	N1	C2	S3	H4	H5	H6
N1		1.2596	2.6663	1.0165	2.0923	2.5828
C2	1.2596		1.7590	1.8775	1.0923	2.3048
S3	2.6663	1.7590		3.5409	2.3834	1.3430
H4	1.0165	1.8775	3.5409		2.2541	3.5950
H5	2.0923	1.0923	2.3834	2.2541		3.2734
H6	2.5828	2.3048	1.3430	3.5950	3.2734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.234	N1	C2	H5	125.506
C2	N1	H4	110.703	C2	S3	H6	95.032
S3	C2	H5	111.261

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

using model chemistry: wB97X-D/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	-0.245
2	C	-0.025
3	S	-0.078
4	H	0.142
5	H	0.089
6	H	0.116

	x	y	z	Total
	-0.751	1.146	0.000	1.370
CHELPG
AIM
ESP

	x	y	z
x	6.262	1.239	0.000
y	1.239	7.012	0.000
z	0.000	0.000	3.441

<r²>	67.236
(<r²>)^1/2	8.200