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	hartrees
Energy at 0K	-492.047697
Energy at 298.15K	-492.051378
HF Energy	-491.587657
Nuclear repulsion energy	93.411653

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'	3471	3471	5.66	182.63	0.26	0.41
2	A'	3110	3110	20.31	116.32	0.33	0.50
3	A'	2731	2731	3.31	108.18	0.15	0.26
4	A'	1604	1604	142.29	22.10	0.18	0.31
5	A'	1365	1365	15.79	5.41	0.09	0.17
6	A'	1199	1199	24.12	13.64	0.36	0.53
7	A'	923	923	52.07	5.43	0.17	0.29
8	A'	725	725	68.62	4.81	0.04	0.08
9	A'	423	423	19.27	2.84	0.28	0.44
10	A"	1037	1037	1.64	0.44	0.75	0.86
11	A"	724	724	75.55	1.16	0.75	0.86
12	A"	374	374	27.79	0.09	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.261	1.040
C2	0.000	0.775
S3	-0.626	-0.879
H4	1.393	2.059
H5	-0.810	1.522
H6	0.601	-1.449

	N1	C2	S3	H4	H5	H6
N1		1.2890	2.6910	1.0277	2.1272	2.5745
C2	1.2890		1.7680	1.8946	1.1022	2.3035
S3	2.6910	1.7680		3.5645	2.4076	1.3530
H4	1.0277	1.8946	3.5645		2.2681	3.5959
H5	2.1272	1.1022	2.4076	2.2681		3.2890
H6	2.5745	2.3035	1.3530	3.5959	3.2890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.582	N1	C2	H5	125.477
C2	N1	H4	109.221	C2	S3	H6	94.191
S3	C2	H5	111.941

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

using model chemistry: MP2/daug-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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