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	hartrees
Energy at 0K	-487.180854
Energy at 298.15K	-487.184478
HF Energy	-487.180854
Nuclear repulsion energy	92.931344

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'	3518	3518	9.44	90.40	0.28	0.43
2	A'	3370	3370	1.13	40.96	0.60	0.75
3	A'	3017	3017	10.01	57.17	0.28	0.44
4	A'	1758	1758	73.72	10.87	0.17	0.30
5	A'	1471	1471	27.38	5.35	0.09	0.16
6	A'	1344	1344	9.05	21.20	0.73	0.85
7	A'	1070	1070	32.48	5.94	0.51	0.67
8	A'	850	850	39.02	3.55	0.28	0.43
9	A'	439	439	12.43	2.88	0.56	0.72
10	A"	1119	1119	1.34	0.31	0.75	0.86
11	A"	742	742	40.62	3.74	0.75	0.86
12	A"	402	402	28.90	6.21	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.289	1.011
C2	0.000	0.776
S3	-0.638	-0.869
H4	1.396	2.077
H5	-0.795	1.546
H6	0.589	-1.447

	N1	C2	S3	H4	H5	H6
N1		1.3107	2.6931	1.0714	2.1523	2.5563
C2	1.3107		1.7651	1.9080	1.1068	2.3002
S3	2.6931	1.7651		3.5805	2.4203	1.3567
H4	1.0714	1.9080	3.5805		2.2546	3.6157
H5	2.1523	1.1068	2.4203	2.2546		3.2978
H6	2.5563	2.3002	1.3567	3.6157	3.2978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	121.529	N1	C2	H5	125.618
C2	N1	H4	106.015	C2	S3	H6	94.011
S3	C2	H5	112.853

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

using model chemistry: wB97X-D/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	-0.085
3	S	0.147
4	H	0.151
5	H	0.077
6	H	0.016

	x	y	z	Total
	-0.969	0.621	0.000	1.150
CHELPG
AIM
ESP

	x	y	z
x	3.135	0.873	0.000
y	0.873	3.887	0.000
z	0.000	0.000	0.546

<r²>	66.841
(<r²>)^1/2	8.176