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	hartrees
Energy at 0K	-491.392271
Energy at 298.15K	-491.393007
HF Energy	-491.392271
Nuclear repulsion energy	79.244644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3597	3559	155.89
2	A'	2017	1996	583.07
3	A'	866	857	1.43
4	A'	685	677	352.75
5	A'	444	439	48.48
6	A"	466	461	4.07

Atom	x (Å)	y (Å)
N1	-0.170	1.699
C2	0.000	0.498
S3	0.043	-1.084
H4	0.498	2.461

	N1	C2	S3	H4
N1		1.2133	2.7913	1.0137
C2	1.2133		1.5824	2.0257
S3	2.7913	1.5824		3.5744
H4	1.0137	2.0257	3.5744

Number	Element	Mulliken
1	N	-0.531
2	C	0.130
3	S	0.046
4	H	0.355

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	1.215	1.790	0.000	2.164
CHELPG
AIM
ESP

	x	y	z
x	2.460	-0.274	0.000
y	-0.274	9.176	0.000
z	0.000	0.000	2.279

<r²>	61.453
(<r²>)^1/2	7.839