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	hartrees
Energy at 0K	-488.918617
Energy at 298.15K
HF Energy	-488.918617
Nuclear repulsion energy	78.612631

	hartrees
Energy at 0K	-488.918624
Energy at 298.15K	-488.918953
HF Energy	-488.918624
Nuclear repulsion energy	78.588059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3865	3723	736.75
2	Σ	2242	2159	463.33
3	Σ	808	778	24.74
4	Π	544	524	4.06
4	Π	544	524	4.06
5	Π	211	203	230.10
5	Π	211	203	230.10

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.699
C2	0.000	0.000	-0.522
S3	0.000	0.000	1.108
H4	0.000	0.000	-2.692

	N1	C2	S3	H4
N1		1.1767	2.8068	0.9932
C2	1.1767		1.6301	2.1700
S3	2.8068	1.6301		3.8001
H4	0.9932	2.1700	3.8001

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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Number	Element	Mulliken
1	N	-0.790
2	C	0.166
3	S	0.225
4	H	0.399

	x	y	z	Total
	0.000	0.000	-4.035	4.035
CHELPG
AIM
ESP

<r²>	62.575
(<r²>)^1/2	7.910