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	hartrees
Energy at 0K	-492.736395
Energy at 298.15K
HF Energy	-492.499103
Nuclear repulsion energy	94.352621

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'	3492	3492	4.40	197.67	0.30	0.46
2	A'	3076	3076	26.68	121.99	0.36	0.53
3	A'	2713	2713	1.95	100.33	0.22	0.36
4	A'	1642	1642	158.05	20.95	0.21	0.35
5	A'	1387	1387	24.34	5.35	0.07	0.14
6	A'	1205	1205	28.95	11.38	0.51	0.67
7	A'	935	935	53.26	3.85	0.36	0.53
8	A'	712	712	70.57	4.09	0.15	0.26
9	A'	427	427	17.62	3.65	0.38	0.55
10	A"	1065	1065	2.53	0.31	0.75	0.86
11	A"	736	736	74.87	1.93	0.75	0.86
12	A"	393	393	31.39	1.16	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.235	1.048
C2	0.000	0.766
S3	-0.613	-0.877
H4	1.372	2.056
H5	-0.813	1.492
H6	0.598	-1.449

	N1	C2	S3	H4	H5	H6
N1		1.2673	2.6691	1.0169	2.0963	2.5777
C2	1.2673		1.7539	1.8833	1.0905	2.2947
S3	2.6691	1.7539		3.5418	2.3782	1.3393
H4	1.0169	1.8833	3.5418		2.2570	3.5898
H5	2.0963	1.0905	2.3782	2.2570		3.2628
H6	2.5777	2.2947	1.3393	3.5898	3.2628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.326	N1	C2	H5	125.357
C2	N1	H4	110.603	C2	S3	H6	94.833
S3	C2	H5	111.317

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

using model chemistry: B2PLYP=FULLultrafine/Def2TZVPP

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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