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	hartrees
Energy at 0K	-492.643087
Energy at 298.15K	-492.646801
HF Energy	-492.643087
Nuclear repulsion energy	94.219373

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'	3508	3368	5.73	201.35	0.31	0.48
2	A'	3069	2946	27.09	127.27	0.39	0.56
3	A'	2695	2587	0.92	109.56	0.26	0.41
4	A'	1690	1623	194.10	21.20	0.19	0.32
5	A'	1390	1335	20.36	4.99	0.09	0.16
6	A'	1192	1144	27.19	11.84	0.62	0.77
7	A'	925	888	54.27	4.33	0.51	0.67
8	A'	714	686	80.44	4.43	0.24	0.39
9	A'	430	413	18.18	4.34	0.47	0.64
10	A"	1066	1023	2.17	0.59	0.75	0.86
11	A"	742	712	88.16	2.34	0.75	0.86
12	A"	398	382	41.61	2.65	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.228	1.053
C2	0.000	0.772
S3	-0.610	-0.882
H4	1.370	2.061
H5	-0.824	1.493
H6	0.616	-1.449

	N1	C2	S3	H4	H5	H6
N1		1.2602	2.6691	1.0180	2.0987	2.5764
C2	1.2602		1.7624	1.8818	1.0951	2.3047
S3	2.6691	1.7624		3.5474	2.3846	1.3507
H4	1.0180	1.8818	3.5474		2.2664	3.5907
H5	2.0987	1.0951	2.3846	2.2664		3.2757
H6	2.5764	2.3047	1.3507	3.5907	3.2757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.163	N1	C2	H5	125.870
C2	N1	H4	110.932	C2	S3	H6	94.588
S3	C2	H5	110.967

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

using model chemistry: HSEh1PBE/TZVP

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	N	-0.284
2	C	-0.096
3	S	-0.063
4	H	0.189
5	H	0.134
6	H	0.120

	x	y	z	Total
	-0.726	1.209	0.000	1.410
CHELPG
AIM
ESP

	x	y	z
x	6.225	1.313	0.000
y	1.313	6.882	0.000
z	0.000	0.000	3.160

<r²>	67.510
(<r²>)^1/2	8.216