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	hartrees
Energy at 0K	-25.666511
Energy at 298.15K	-25.667220
HF Energy	-25.666511
Nuclear repulsion energy	26.334326

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2863	2586	0.53
2	A'	2510	2267	22.38
3	A'	1085	980	14.61
4	A'	728	658	3.96
5	A'	374	338	5.67
6	A"	439	396	3.04

Atom	x (Å)	y (Å)
S1	-0.082	-1.005
C2	0.000	0.715
N3	0.010	1.854
H4	1.243	-1.186

	S1	C2	N3	H4
S1		1.7216	2.8599	1.3374
C2	1.7216		1.1388	2.2712
N3	2.8599	1.1388		3.2803
H4	1.3374	2.2712	3.2803

Number	Element	Mulliken
1	S	-0.023
2	C	-0.065
3	N	-0.081
4	H	0.168

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

using model chemistry: HF/CEP-121G*

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
	1.067	-3.448	0.000	3.609
CHELPG
AIM
ESP

	x	y	z
x	3.373	-0.185	0.000
y	-0.185	6.591	0.000
z	0.000	0.000	2.866

<r²>	43.776
(<r²>)^1/2	6.616