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	hartrees
Energy at 0K	-489.506134
Energy at 298.15K	-489.509861
HF Energy	-489.164112
Nuclear repulsion energy	93.485970

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'	3317	3144	1.87	201.66	0.31	0.47
2	A'	3095	2934	32.01	95.14	0.43	0.61
3	A'	2778	2634	0.37	87.56	0.34	0.51
4	A'	1593	1510	58.99	0.69	0.56	0.71
5	A'	1395	1322	17.14	9.04	0.19	0.31
6	A'	1227	1163	66.89	19.61	0.75	0.86
7	A'	975	925	51.86	5.90	0.71	0.83
8	A'	707	670	78.24	4.87	0.30	0.47
9	A'	440	417	16.09	2.95	0.49	0.66
10	A"	1102	1045	2.03	0.94	0.75	0.86
11	A"	762	722	89.20	5.34	0.75	0.86
12	A"	394	373	45.31	3.36	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.271	1.015
C2	0.000	0.781
S3	-0.635	-0.869
H4	1.489	2.028
H5	-0.810	1.516
H6	0.585	-1.424

	N1	C2	S3	H4	H5	H6
N1		1.2923	2.6802	1.0359	2.1405	2.5334
C2	1.2923		1.7687	1.9415	1.0935	2.2814
S3	2.6802	1.7687		3.5921	2.3916	1.3399
H4	1.0359	1.9415	3.5921		2.3552	3.5679
H5	2.1405	1.0935	2.3916	2.3552		3.2537
H6	2.5334	2.2814	1.3399	3.5679	3.2537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	121.453	N1	C2	H5	127.394
C2	N1	H4	112.545	C2	S3	H6	93.402
S3	C2	H5	111.153

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

using model chemistry: MP2=FULL/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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