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	hartrees
Energy at 0K	-490.136798
Energy at 298.15K	-490.140471
HF Energy	-490.136798
Nuclear repulsion energy	93.213598

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'	3199	3050	3.65	237.66	0.31	0.48
2	A'	2953	2816	39.89	119.23	0.49	0.66
3	A'	2603	2482	0.89	92.20	0.32	0.49
4	A'	1579	1506	98.51	7.55	0.23	0.37
5	A'	1333	1271	23.30	9.81	0.22	0.37
6	A'	1162	1108	66.69	17.60	0.75	0.86
7	A'	918	875	54.33	5.99	0.63	0.77
8	A'	666	635	84.91	7.96	0.34	0.51
9	A'	417	397	12.34	3.44	0.48	0.65
10	A"	1031	983	0.41	0.93	0.75	0.86
11	A"	722	689	91.87	5.94	0.75	0.86
12	A"	431	411	41.79	3.23	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.266	1.022
C2	0.000	0.784
S3	-0.632	-0.874
H4	1.476	2.048
H5	-0.835	1.509
H6	0.612	-1.426

	N1	C2	S3	H4	H5	H6
N1		1.2881	2.6831	1.0471	2.1571	2.5342
C2	1.2881		1.7752	1.9425	1.1056	2.2938
S3	2.6831	1.7752		3.6030	2.3917	1.3607
H4	1.0471	1.9425	3.6030		2.3730	3.5800
H5	2.1571	1.1056	2.3917	2.3730		3.2723
H6	2.5342	2.2938	1.3607	3.5800	3.2723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	121.485	N1	C2	H5	128.453
C2	N1	H4	112.166	C2	S3	H6	93.070
S3	C2	H5	110.062

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

using model chemistry: PBEPBE/3-21G*

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	-0.512
2	C	-0.162
3	S	0.021
4	H	0.270
5	H	0.216
6	H	0.167

	x	y	z	Total
	-0.372	1.342	0.000	1.393
CHELPG
AIM
ESP

	x	y	z
x	5.572	1.316	0.000
y	1.316	6.312	0.000
z	0.000	0.000	2.077

<r²>	68.087
(<r²>)^1/2	8.251