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	hartrees
Energy at 0K	-491.516950
Energy at 298.15K
HF Energy	-491.516950
Nuclear repulsion energy

	hartrees
Energy at 0K	-491.517006
Energy at 298.15K	-491.516793
HF Energy	-491.517006
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3975	3975	693.35
2	Σ	2202	2202	613.24
3	Σ	796	796	32.41
4	Π	434	434	1.90
4	Π	434	434	1.90
5	Π	99	99	256.08
5	Π	99	99	256.08

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.704
C2	0.000	0.000	-0.522
S3	0.000	0.000	1.110
H4	0.000	0.000	-2.695

	N1	C2	S3	H4
N1		1.1821	2.8144	0.9904
C2	1.1821		1.6323	2.1725
S3	2.8144	1.6323		3.8048
H4	0.9904	2.1725	3.8048

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

using model chemistry: wB97X-D/6-31G

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	-0.560
2	C	0.091
3	S	0.060
4	H	0.409

	x	y	z	Total
	0.000	0.000	-3.830	3.830
CHELPG
AIM
ESP

<r²>	62.861
(<r²>)^1/2	7.928