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	hartrees
Energy at 0K	-492.620248
Energy at 298.15K	-492.623933
HF Energy	-492.465752
Nuclear repulsion energy	93.528630

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'	3476	3476	4.92	202.31	0.28	0.44
2	A'	3088	3088	23.43	124.73	0.36	0.53
3	A'	2688	2688	1.75	109.87	0.16	0.28
4	A'	1630	1630	176.38	26.14	0.19	0.32
5	A'	1372	1372	21.28	3.77	0.11	0.20
6	A'	1202	1202	26.29	13.96	0.35	0.51
7	A'	922	922	50.90	6.27	0.15	0.27
8	A'	709	709	72.09	7.02	0.07	0.13
9	A'	422	422	17.44	3.57	0.29	0.45
10	A"	1046	1046	1.81	0.31	0.75	0.86
11	A"	730	730	75.45	1.43	0.75	0.86
12	A"	381	381	28.04	0.13	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.247	1.053
C2	0.000	0.776
S3	-0.619	-0.884
H4	1.383	2.067
H5	-0.818	1.511
H6	0.607	-1.461

	N1	C2	S3	H4	H5	H6
N1		1.2779	2.6897	1.0237	2.1155	2.5945
C2	1.2779		1.7712	1.8924	1.0996	2.3179
S3	2.6897	1.7712		3.5662	2.4027	1.3550
H4	1.0237	1.8924	3.5662		2.2701	3.6132
H5	2.1155	1.0996	2.4027	2.2701		3.2959
H6	2.5945	2.3179	1.3550	3.6132	3.2959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.980	N1	C2	H5	125.529
C2	N1	H4	110.127	C2	S3	H6	94.774
S3	C2	H5	111.491

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

using model chemistry: B2PLYP/daug-cc-pVDZ

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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Number	Element	Mulliken
1	N	0.054
2	C	0.542
3	S	0.150
4	H	-0.193
5	H	-0.618
6	H	0.066

	x	y	z	Total
	-0.866	1.056	0.000	1.366
CHELPG
AIM
ESP

	x	y	z
x	7.180	1.318	-0.001
y	1.318	7.924	-0.003
z	-0.001	-0.003	4.955

<r²>	68.589
(<r²>)^1/2	8.282