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	hartrees
Energy at 0K	-103.524943
Energy at 298.15K
HF Energy	-103.524943
Nuclear repulsion energy	44.230757

	hartrees
Energy at 0K	-103.525188
Energy at 298.15K	-103.525386
HF Energy	-103.525188
Nuclear repulsion energy	44.093873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3930	3777	689.54
2	Σ	2143	2059	603.21
3	Σ	782	751	21.37
4	Π	449	431	10.35
4	Π	449	431	10.35
5	Π	223	215	230.14
5	Π	223	215	230.14

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.715
C2	0.000	0.000	-0.520
S3	0.000	0.000	1.115
H4	0.000	0.000	-2.712

	N1	C2	S3	H4
N1		1.1953	2.8305	0.9961
C2	1.1953		1.6353	2.1913
S3	2.8305	1.6353		3.8266
H4	0.9961	2.1913	3.8266

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

using model chemistry: B3LYP/LANL2DZ

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	-0.206
2	C	-0.207
3	S	0.027
4	H	0.385

	x	y	z	Total
	0.000	0.000	-3.444	3.444
CHELPG
AIM
ESP

<r²>	50.563
(<r²>)^1/2	7.111