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	hartrees
Energy at 0K	-492.573508
Energy at 298.15K	-492.577210
HF Energy	-492.573508
Nuclear repulsion energy	94.368360

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'	3516	3365	3.95	182.27	0.31	0.48
2	A'	3076	2944	26.30	99.24	0.41	0.58
3	A'	2718	2601	1.69	91.95	0.28	0.44
4	A'	1703	1629	163.25	17.23	0.25	0.40
5	A'	1380	1321	23.95	4.81	0.13	0.24
6	A'	1196	1144	31.54	12.88	0.64	0.78
7	A'	924	884	49.83	4.66	0.45	0.62
8	A'	718	687	68.19	5.30	0.17	0.29
9	A'	422	404	18.28	2.86	0.42	0.59
10	A"	1068	1022	3.94	0.45	0.75	0.86
11	A"	738	706	64.96	4.14	0.75	0.86
12	A"	400	382	34.43	0.26	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.233	1.046
C2	0.000	0.769
S3	-0.611	-0.877
H4	1.365	2.057
H5	-0.827	1.489
H6	0.608	-1.447

	N1	C2	S3	H4	H5	H6
N1		1.2640	2.6641	1.0195	2.1075	2.5702
C2	1.2640		1.7551	1.8766	1.0968	2.2976
S3	2.6641	1.7551		3.5367	2.3757	1.3456
H4	1.0195	1.8766	3.5367		2.2640	3.5848
H5	2.1075	1.0968	2.3757	2.2640		3.2680
H6	2.5702	2.2976	1.3456	3.5848	3.2680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.036	N1	C2	H5	126.275
C2	N1	H4	110.066	C2	S3	H6	94.710
S3	C2	H5	110.689

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

using model chemistry: PBE1PBE/6-31G(2df,p)

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	-0.419
2	C	-0.004
3	S	-0.191
4	H	0.258
5	H	0.150
6	H	0.205

	x	y	z	Total
	-0.639	1.119	0.000	1.288
CHELPG
AIM
ESP

	x	y	z
x	5.843	1.271	0.000
y	1.271	6.672	0.000
z	0.000	0.000	3.304

<r²>	66.994
(<r²>)^1/2	8.185