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	hartrees
Energy at 0K	-491.622895
Energy at 298.15K	-491.626697
HF Energy	-491.622895
Nuclear repulsion energy	94.909560

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'	3726	3378	11.17	177.04	0.30	0.47
2	A'	3224	2923	26.76	100.25	0.37	0.53
3	A'	2863	2595	1.53	102.19	0.24	0.39
4	A'	1832	1661	201.79	35.46	0.23	0.38
5	A'	1514	1372	36.30	4.63	0.07	0.13
6	A'	1302	1180	25.72	9.60	0.57	0.73
7	A'	1017	922	56.79	3.27	0.46	0.63
8	A'	758	687	71.38	3.81	0.10	0.18
9	A'	455	412	21.45	4.07	0.37	0.54
10	A"	1193	1081	5.51	0.24	0.75	0.86
11	A"	800	725	78.16	1.68	0.75	0.86
12	A"	380	345	39.70	0.95	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.207	1.065
C2	0.000	0.768
S3	-0.599	-0.884
H4	1.344	2.057
H5	-0.809	1.488
H6	0.591	-1.472

	N1	C2	S3	H4	H5	H6
N1		1.2432	2.6566	1.0016	2.0602	2.6106
C2	1.2432		1.7571	1.8616	1.0824	2.3169
S3	2.6566	1.7571		3.5241	2.3804	1.3269
H4	1.0016	1.8616	3.5241		2.2266	3.6084
H5	2.0602	1.0824	2.3804	2.2266		3.2738
H6	2.6106	2.3169	1.3269	3.6084	3.2738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.708	N1	C2	H5	124.577
C2	N1	H4	111.604	C2	S3	H6	96.404
S3	C2	H5	111.716

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

using model chemistry: HF/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	-0.394
2	C	0.134
3	S	-0.043
4	H	0.167
5	H	0.050
6	H	0.087

	x	y	z	Total
	-0.870	1.253	0.000	1.525
CHELPG
AIM
ESP

	x	y	z
x	6.112	1.171	0.000
y	1.171	6.569	0.000
z	0.000	0.000	3.622

<r²>	67.128
(<r²>)^1/2	8.193