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	hartrees
Energy at 0K	-492.657227
Energy at 298.15K
HF Energy	-492.466861
Nuclear repulsion energy	94.000794

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'	3494	3494	0.21	207.46	0.34	0.50
2	A'	3082	3082	38.07	124.44	0.41	0.58
3	A'	2658	2658	0.06	114.94	0.33	0.50
4	A'	1655	1655	152.46	11.56	0.25	0.40
5	A'	1412	1412	27.63	7.16	0.12	0.21
6	A'	1228	1228	29.46	14.33	0.60	0.75
7	A'	953	953	55.21	4.90	0.54	0.70
8	A'	713	713	79.10	4.64	0.23	0.37
9	A'	437	437	17.80	3.25	0.48	0.65
10	A"	1067	1067	3.89	0.47	0.75	0.86
11	A"	742	742	87.39	3.25	0.75	0.86
12	A"	394	394	47.18	4.49	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.240	1.044
C2	0.000	0.776
S3	-0.616	-0.880
H4	1.385	2.052
H5	-0.816	1.504
H6	0.608	-1.443

	N1	C2	S3	H4	H5	H6
N1		1.2689	2.6734	1.0187	2.1070	2.5663
C2	1.2689		1.7663	1.8838	1.0940	2.3007
S3	2.6734	1.7663		3.5500	2.3925	1.3477
H4	1.0187	1.8838	3.5500		2.2682	3.5809
H5	2.1070	1.0940	2.3925	2.2682		3.2735
H6	2.5663	2.3007	1.3477	3.5809	3.2735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.626	N1	C2	H5	126.020
C2	N1	H4	110.390	C2	S3	H6	94.297
S3	C2	H5	111.353

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

using model chemistry: B2PLYP=FULLultrafine/6-311G*

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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