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	hartrees
Energy at 0K	-491.388999
Energy at 298.15K	-491.389591
HF Energy	-491.388999
Nuclear repulsion energy	78.550641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2598	2598	4.48
2	A'	2189	2189	17.70
3	A'	939	939	6.81
4	A'	695	695	0.07
5	A'	332	332	2.84
6	A"	398	398	0.24

Atom	x (Å)	y (Å)
S1	-0.061	-0.999
C2	0.000	0.691
N3	-0.043	1.859
H4	1.285	-1.167

	S1	C2	N3	H4
S1		1.6915	2.8583	1.3571
C2	1.6915		1.1687	2.2591
N3	2.8583	1.1687		3.3045
H4	1.3571	2.2591	3.3045

Number	Element	Mulliken
1	S	-0.058
2	C	0.685
3	N	-0.800
4	H	0.173

All results from a given calculation for HSCN (thiocyanic acid)

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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
	0.914	-3.397	0.000	3.518
CHELPG
AIM
ESP

	x	y	z
x	4.441	-0.270	0.000
y	-0.270	8.260	0.000
z	0.000	0.000	4.268

<r²>	62.017
(<r²>)^1/2	7.875