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	hartrees
Energy at 0K	-492.857686
Energy at 298.15K	-492.861338
HF Energy	-492.857686
Nuclear repulsion energy	93.898226

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'	3393	3393	1.63	223.90	0.30	0.46
2	A'	2974	2974	37.81	141.99	0.38	0.55
3	A'	2619	2619	0.56	103.92	0.21	0.34
4	A'	1606	1606	175.70	17.78	0.21	0.35
5	A'	1346	1346	21.46	3.76	0.10	0.18
6	A'	1175	1175	31.78	11.49	0.43	0.60
7	A'	905	905	49.60	5.45	0.22	0.35
8	A'	679	679	73.49	6.94	0.16	0.27
9	A'	420	420	14.45	3.79	0.34	0.51
10	A"	1019	1019	2.10	0.62	0.75	0.86
11	A"	711	711	70.19	2.34	0.75	0.86
12	A"	393	393	27.75	0.46	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.237	1.060
C2	0.000	0.770
S3	-0.613	-0.884
H4	1.368	2.073
H5	-0.831	1.488
H6	0.607	-1.461

	N1	C2	S3	H4	H5	H6
N1		1.2701	2.6824	1.0219	2.1117	2.5986
C2	1.2701		1.7636	1.8892	1.0982	2.3127
S3	2.6824	1.7636		3.5587	2.3818	1.3491
H4	1.0219	1.8892	3.5587		2.2756	3.6156
H5	2.1117	1.0982	2.3818	2.2756		3.2813
H6	2.5986	2.3127	1.3491	3.6156	3.2813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.489	N1	C2	H5	126.011
C2	N1	H4	110.555	C2	S3	H6	95.039
S3	C2	H5	110.501

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

using model chemistry: B97D3/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	-0.325
2	C	-0.060
3	S	0.058
4	H	0.165
5	H	0.081
6	H	0.080

	x	y	z	Total
	-0.814	0.964	0.000	1.262
CHELPG
AIM
ESP

	x	y	z
x	6.839	1.362	0.000
y	1.362	7.776	0.000
z	0.000	0.000	4.146

<r²>	67.882
(<r²>)^1/2	8.239