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	hartrees
Energy at 0K	-491.559523
Energy at 298.15K	-491.560293
HF Energy	-491.559523
Nuclear repulsion energy	79.934239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3726	3583	254.90
2	A'	2090	2010	661.14
3	A'	890	855	3.68
4	A'	639	614	322.37
5	A'	467	449	100.98
6	A"	503	484	1.59

Atom	x (Å)	y (Å)
N1	-0.149	1.686
C2	0.000	0.493
S3	0.033	-1.075
H4	0.505	2.448

	N1	C2	S3	H4
N1		1.2018	2.7672	1.0041
C2	1.2018		1.5690	2.0190
S3	2.7672	1.5690		3.5548
H4	1.0041	2.0190	3.5548

Number	Element	Mulliken
1	N	-0.530
2	C	0.400
3	S	-0.200
4	H	0.330

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

using model chemistry: B3PW91/6-31G(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
	1.094	1.824	0.000	2.127
CHELPG
AIM
ESP

	x	y	z
x	3.098	-0.150	0.000
y	-0.150	8.823	0.000
z	0.000	0.000	2.981

<r²>	60.369
(<r²>)^1/2	7.770