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	hartrees
Energy at 0K	-492.203858
Energy at 298.15K	-492.207544
HF Energy	-491.625682
Nuclear repulsion energy	94.241870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3539	3539	7.26
2	A'	3127	3127	16.55
3	A'	2740	2740	2.51
4	A'	1695	1695	151.45
5	A'	1410	1410	22.26
6	A'	1226	1226	23.92
7	A'	945	945	49.93
8	A'	725	725	65.74
9	A'	430	430	19.84
10	A"	1085	1085	2.62
11	A"	742	742	73.40
12	A"	363	363	28.32

Atom	x (Å)	y (Å)
N1	1.235	1.048
C2	0.000	0.772
S3	-0.613	-0.880
H4	1.369	2.054
H5	-0.805	1.505
H6	0.602	-1.445

	N1	C2	S3	H4	H5	H6
N1		1.2650	2.6701	1.0153	2.0907	2.5711
C2	1.2650		1.7621	1.8754	1.0888	2.2970
S3	2.6701	1.7621		3.5406	2.3925	1.3401
H4	1.0153	1.8754	3.5406		2.2426	3.5815
H5	2.0907	1.0888	2.3925	2.2426		3.2681
H6	2.5711	2.2970	1.3401	3.5815	3.2681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.939	N1	C2	H5	125.127
C2	N1	H4	110.176	C2	S3	H6	94.558
S3	C2	H5	111.934

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

using model chemistry: MP3/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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