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	hartrees
Energy at 0K	-491.579275
Energy at 298.15K	-491.579876
HF Energy	-491.579275
Nuclear repulsion energy	78.372025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2712	2712	7.75
2	A'	2345	2345	19.97
3	A'	971	971	6.66
4	A'	715	715	0.61
5	A'	333	333	4.01
6	A"	388	388	1.13

Atom	x (Å)	y (Å)
S1	-0.072	-1.005
C2	0.000	0.702
N3	-0.018	1.861
H4	1.273	-1.157

	S1	C2	N3	H4
S1		1.7091	2.8667	1.3535
C2	1.7091		1.1587	2.2535
N3	2.8667	1.1587		3.2827
H4	1.3535	2.2535	3.2827

Number	Element	Mulliken
1	S	0.433
2	C	-0.325
3	N	-0.200
4	H	0.092

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

using model chemistry: M06-2X/aug-cc-pVDZ

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
	0.923	-3.413	0.000	3.536
CHELPG
AIM
ESP

	x	y	z
x	4.340	-0.226	0.000
y	-0.226	7.657	0.000
z	0.000	0.000	4.119

<r²>	62.330
(<r²>)^1/2	7.895