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	hartrees
Energy at 0K	-489.029531
Energy at 298.15K
HF Energy	-489.029531
Nuclear repulsion energy	79.747221

	hartrees
Energy at 0K	-489.029536
Energy at 298.15K	-489.029395
HF Energy	-489.029536
Nuclear repulsion energy	79.775409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3873	3717	726.74
2	Σ	2234	2144	519.40
3	Σ	870	835	29.59
4	Π	536	514	0.78
4	Π	536	514	0.78
5	Π	68	65	238.54
5	Π	68	65	238.54

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.678
C2	0.000	0.000	-0.497
S3	0.000	0.000	1.087
H4	0.000	0.000	-2.670

	N1	C2	S3	H4
N1		1.1806	2.7648	0.9926
C2	1.1806		1.5843	2.1731
S3	2.7648	1.5843		3.7574
H4	0.9926	2.1731	3.7574

All results from a given calculation for HNCS (Isothiocyanic acid)

using model chemistry: HSEh1PBE/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C*V)

	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	-0.788
2	C	0.376
3	S	0.018
4	H	0.395

	x	y	z	Total
	0.000	0.000	-3.531	3.531
CHELPG
AIM
ESP

<r²>	60.898
(<r²>)^1/2	7.804