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	hartrees
Energy at 0K	-492.095668
Energy at 298.15K	-492.099312
HF Energy	-491.586142
Nuclear repulsion energy	92.986128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3427	3348
2	A'	3090	3018
3	A'	2724	2661
4	A'	1637	1599
5	A'	1410	1377
6	A'	1232	1204
7	A'	957	935
8	A'	732	716
9	A'	434	424
10	A"	1061	1037
11	A"	737	720
12	A"	371	362

Atom	x (Å)	y (Å)
N1	1.264	1.047
C2	0.000	0.781
S3	-0.627	-0.885
H4	1.395	2.069
H5	-0.816	1.528
H6	0.604	-1.455

	N1	C2	S3	H4	H5	H6
N1		1.2922	2.7039	1.0299	2.1347	2.5882
C2	1.2922		1.7795	1.8988	1.1061	2.3160
S3	2.7039	1.7795		3.5795	2.4197	1.3573
H4	1.0299	1.8988	3.5795		2.2759	3.6117
H5	2.1347	1.1061	2.4197	2.2759		3.3036
H6	2.5882	2.3160	1.3573	3.6117	3.3036

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.553	N1	C2	H5	125.599
C2	N1	H4	109.198	C2	S3	H6	94.217
S3	C2	H5	111.848

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

using model chemistry: MP4/aug-cc-pVDZ

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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