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	hartrees
Energy at 0K	-486.888090
Energy at 298.15K
HF Energy	-486.831816
Nuclear repulsion energy	92.572995

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'	3510	3510	12.97	92.69	0.28	0.43
2	A'	3372	3372	2.26	42.01	0.59	0.74
3	A'	3022	3022	11.44	58.91	0.27	0.43
4	A'	1709	1709	62.39	7.27	0.20	0.33
5	A'	1451	1451	25.03	6.18	0.08	0.14
6	A'	1338	1338	7.55	22.33	0.72	0.84
7	A'	1072	1072	34.56	5.52	0.50	0.67
8	A'	834	834	36.71	3.64	0.25	0.40
9	A'	433	433	11.74	2.92	0.55	0.71
10	A"	1112	1112	1.48	0.39	0.75	0.86
11	A"	736	736	37.51	3.47	0.75	0.86
12	A"	415	415	24.57	6.52	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.300	1.009
C2	0.000	0.780
S3	-0.644	-0.871
H4	1.406	2.077
H5	-0.792	1.555
H6	0.585	-1.446

	N1	C2	S3	H4	H5	H6
N1		1.3203	2.7041	1.0728	2.1618	2.5572
C2	1.3203		1.7716	1.9129	1.1076	2.3015
S3	2.7041	1.7716		3.5901	2.4297	1.3566
H4	1.0728	1.9129	3.5901		2.2591	3.6172
H5	2.1618	1.1076	2.4297	2.2591		3.3012
H6	2.5572	2.3015	1.3566	3.6172	3.3012

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	121.303	N1	C2	H5	125.625
C2	N1	H4	105.670	C2	S3	H6	93.792
S3	C2	H5	113.072

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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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