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	hartrees
Energy at 0K	-492.044038
Energy at 298.15K	-492.047725
HF Energy	-491.576792
Nuclear repulsion energy	93.324718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3470	3329	0.14
2	A'	3097	2971	32.35
3	A'	2737	2626	0.06
4	A'	1679	1611	117.58
5	A'	1396	1340	25.84
6	A'	1219	1170	26.37
7	A'	940	902	41.14
8	A'	719	690	56.81
9	A'	425	407	17.28
10	A"	1067	1024	3.61
11	A"	732	702	63.32
12	A"	374	358	36.48

Atom	x (Å)	y (Å)
N1	1.253	1.047
C2	0.000	0.781
S3	-0.621	-0.886
H4	1.372	2.070
H5	-0.821	1.523
H6	0.613	-1.440

	N1	C2	S3	H4	H5	H6
N1		1.2805	2.6918	1.0301	2.1278	2.5681
C2	1.2805		1.7789	1.8825	1.1066	2.3045
S3	2.6918	1.7789		3.5650	2.4170	1.3528
H4	1.0301	1.8825	3.5650		2.2606	3.5915
H5	2.1278	1.1066	2.4170	2.2606		3.2920
H6	2.5681	2.3045	1.3528	3.5915	3.2920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.408	N1	C2	H5	125.940
C2	N1	H4	108.636	C2	S3	H6	93.763
S3	C2	H5	111.652

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

using model chemistry: QCISD/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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