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	hartrees
Energy at 0K	-492.686586
Energy at 298.15K	-492.690267
HF Energy	-492.502649
Nuclear repulsion energy	94.128227

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'	3485	3485	6.42	198.47	0.28	0.44
2	A'	3077	3077	22.81	122.02	0.36	0.53
3	A'	2701	2701	2.59	105.71	0.16	0.28
4	A'	1634	1634	174.81	26.82	0.20	0.33
5	A'	1380	1380	22.00	3.94	0.12	0.21
6	A'	1201	1201	27.61	13.18	0.34	0.51
7	A'	929	929	53.87	5.86	0.14	0.25
8	A'	708	708	72.89	6.48	0.06	0.12
9	A'	425	425	17.29	3.42	0.30	0.46
10	A"	1057	1057	1.96	0.32	0.75	0.86
11	A"	733	733	74.93	1.37	0.75	0.86
12	A"	385	385	27.58	0.15	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.237	1.052
C2	0.000	0.770
S3	-0.614	-0.880
H4	1.377	2.059
H5	-0.814	1.496
H6	0.601	-1.454

	N1	C2	S3	H4	H5	H6
N1		1.2683	2.6749	1.0176	2.0980	2.5851
C2	1.2683		1.7605	1.8862	1.0907	2.3038
S3	2.6749	1.7605		3.5500	2.3848	1.3434
H4	1.0176	1.8862	3.5500		2.2616	3.5982
H5	2.0980	1.0907	2.3848	2.2616		3.2720
H6	2.5851	2.3038	1.3434	3.5982	3.2720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.230	N1	C2	H5	125.422
C2	N1	H4	110.732	C2	S3	H6	94.893
S3	C2	H5	111.349

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

using model chemistry: B2PLYP/daug-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	-0.789
2	C	-0.380
3	S	-0.197
4	H	0.257
5	H	0.890
6	H	0.218

	x	y	z	Total
	-0.873	1.042	0.000	1.360
CHELPG
AIM
ESP

	x	y	z
x	7.101	1.314	-0.001
y	1.314	7.843	-0.003
z	-0.001	-0.003	4.919

<r²>	67.880
(<r²>)^1/2	8.239