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	hartrees
Energy at 0K	-491.356556
Energy at 298.15K	-491.357312
HF Energy	-491.356556
Nuclear repulsion energy	79.353925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3614	3577	187.82
2	A'	2030	2009	527.87
3	A'	869	860	1.26
4	A'	669	662	315.41
5	A'	457	452	55.92
6	A"	483	478	3.24

Atom	x (Å)	y (Å)
N1	-0.175	1.697
C2	0.000	0.495
S3	0.045	-1.082
H4	0.496	2.457

	N1	C2	S3	H4
N1		1.2152	2.7880	1.0130
C2	1.2152		1.5773	2.0238
S3	2.7880	1.5773		3.5673
H4	1.0130	2.0238	3.5673

Number	Element	Mulliken
1	N	-0.501
2	C	0.385
3	S	-0.190
4	H	0.306

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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
	1.059	1.721	0.000	2.021
CHELPG
AIM
ESP

	x	y	z
x	3.141	-0.189	0.000
y	-0.189	8.969	0.000
z	0.000	0.000	3.001

<r²>	61.026
(<r²>)^1/2	7.812