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	hartrees
Energy at 0K	-492.858906
Energy at 298.15K	-492.862556
HF Energy	-492.858906
Nuclear repulsion energy	93.900668

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'	3396	3396	2.75	218.88	0.29	0.45
2	A'	2976	2976	35.12	143.30	0.38	0.55
3	A'	2618	2618	0.84	108.30	0.17	0.29
4	A'	1601	1601	188.45	23.76	0.20	0.34
5	A'	1345	1345	19.83	2.37	0.19	0.32
6	A'	1175	1175	29.58	13.61	0.33	0.50
7	A'	905	905	50.79	7.12	0.13	0.23
8	A'	680	680	74.31	8.49	0.10	0.18
9	A'	420	420	14.55	3.79	0.29	0.45
10	A"	1016	1016	1.49	0.59	0.75	0.86
11	A"	711	711	73.26	1.73	0.75	0.86
12	A"	390	390	25.54	0.17	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.237	1.059
C2	0.000	0.770
S3	-0.613	-0.883
H4	1.371	2.072
H5	-0.829	1.489
H6	0.605	-1.463

	N1	C2	S3	H4	H5	H6
N1		1.2707	2.6825	1.0218	2.1109	2.6002
C2	1.2707		1.7627	1.8910	1.0981	2.3133
S3	2.6825	1.7627		3.5594	2.3823	1.3492
H4	1.0218	1.8910	3.5594		2.2761	3.6172
H5	2.1109	1.0981	2.3823	2.2761		3.2825
H6	2.6002	2.3133	1.3492	3.6172	3.2825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.517	N1	C2	H5	125.881
C2	N1	H4	110.680	C2	S3	H6	95.110
S3	C2	H5	110.603

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

using model chemistry: B97D3/aug-cc-pVQZ

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	-0.491
2	C	-0.552
3	S	0.347
4	H	0.245
5	H	0.416
6	H	0.034

	x	y	z	Total
	-0.872	0.932	0.000	1.276
CHELPG
AIM
ESP

	x	y	z
x	7.317	1.375	0.000
y	1.375	8.195	0.000
z	0.000	0.000	5.007

<r²>	67.993
(<r²>)^1/2	8.246