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	hartrees
Energy at 0K	-486.907255
Energy at 298.15K	-486.910841
HF Energy	-486.907255
Nuclear repulsion energy	92.283694

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'	3343	3054	15.27	93.10	0.25	0.40
2	A'	3240	2960	1.97	46.18	0.66	0.80
3	A'	2877	2628	12.06	58.10	0.27	0.43
4	A'	1655	1512	65.84	6.28	0.17	0.29
5	A'	1396	1275	26.63	5.29	0.12	0.22
6	A'	1295	1183	7.22	20.46	0.73	0.84
7	A'	1017	929	28.92	6.41	0.43	0.60
8	A'	820	749	35.99	6.66	0.30	0.46
9	A'	421	384	11.74	2.99	0.53	0.69
10	A"	1048	957	0.38	0.58	0.75	0.86
11	A"	713	651	42.15	3.35	0.75	0.86
12	A"	444	405	24.38	6.11	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.311	1.003
C2	0.000	0.779
S3	-0.648	-0.868
H4	1.401	2.085
H5	-0.808	1.548
H6	0.598	-1.447

	N1	C2	S3	H4	H5	H6
N1		1.3303	2.7090	1.0854	2.1885	2.5516
C2	1.3303		1.7698	1.9151	1.1151	2.3050
S3	2.7090	1.7698		3.5939	2.4204	1.3739
H4	1.0854	1.9151	3.5939		2.2739	3.6218
H5	2.1885	1.1151	2.4204	2.2739		3.3080
H6	2.5516	2.3050	1.3739	3.6218	3.3080

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	121.159	N1	C2	H5	126.774
C2	N1	H4	104.431	C2	S3	H6	93.454
S3	C2	H5	112.067

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

using model chemistry: PBEPBE/STO-3G

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	-0.298
2	C	-0.106
3	S	0.155
4	H	0.146
5	H	0.077
6	H	0.026

	x	y	z	Total
	-1.077	0.336	0.000	1.129
CHELPG
AIM
ESP

	x	y	z
x	3.215	0.939	0.000
y	0.939	4.091	0.000
z	0.000	0.000	0.577

<r²>	67.363
(<r²>)^1/2	8.207