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	hartrees
Energy at 0K	-491.495127
Energy at 298.15K
HF Energy	-491.495127
Nuclear repulsion energy	78.519644

	hartrees
Energy at 0K	-491.495428
Energy at 298.15K	-491.495698
HF Energy	-491.495428
Nuclear repulsion energy	78.378682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3958	3958	766.51
2	Σ	2209	2209	613.78
3	Σ	782	782	36.14
4	Π	427	427	0.02
4	Π	427	427	0.02
5	Π	262	262	255.50
5	Π	262	262	255.50

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.704
C2	0.000	0.000	-0.525
S3	0.000	0.000	1.111
H4	0.000	0.000	-2.696

	N1	C2	S3	H4
N1		1.1793	2.8149	0.9923
C2	1.1793		1.6357	2.1716
S3	2.8149	1.6357		3.8072
H4	0.9923	2.1716	3.8072

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

using model chemistry: M06-2X/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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Number	Element	Mulliken
1	N	-0.545
2	C	0.072
3	S	0.065
4	H	0.408

	x	y	z	Total
	0.000	0.000	-3.901	3.901
CHELPG
AIM
ESP

<r²>	62.987
(<r²>)^1/2	7.936