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	hartrees
Energy at 0K	-489.489807
Energy at 298.15K	-489.493533
HF Energy	-489.164080
Nuclear repulsion energy	93.467436

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'	3316	3155	1.90	201.66	0.31	0.47
2	A'	3095	2944	32.06	95.12	0.43	0.61
3	A'	2780	2645	0.38	87.56	0.34	0.51
4	A'	1593	1515	58.80	0.67	0.57	0.72
5	A'	1395	1327	17.19	9.04	0.19	0.31
6	A'	1228	1168	66.96	19.59	0.75	0.86
7	A'	975	928	51.74	5.90	0.71	0.83
8	A'	707	673	78.40	4.90	0.30	0.47
9	A'	440	418	16.09	2.96	0.50	0.66
10	A"	1102	1048	2.05	0.94	0.75	0.86
11	A"	762	724	89.00	5.35	0.75	0.86
12	A"	393	374	45.55	3.35	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.271	1.015
C2	0.000	0.782
S3	-0.635	-0.870
H4	1.488	2.028
H5	-0.810	1.516
H6	0.585	-1.424

	N1	C2	S3	H4	H5	H6
N1		1.2925	2.6808	1.0360	2.1408	2.5341
C2	1.2925		1.7691	1.9415	1.0936	2.2819
S3	2.6808	1.7691		3.5926	2.3921	1.3399
H4	1.0360	1.9415	3.5926		2.3550	3.5687
H5	2.1408	1.0936	2.3921	2.3550		3.2543
H6	2.5341	2.2819	1.3399	3.5687	3.2543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	121.452	N1	C2	H5	127.394
C2	N1	H4	112.518	C2	S3	H6	93.409
S3	C2	H5	111.154

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

using model chemistry: MP2/3-21G*

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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