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	hartrees
Energy at 0K	-491.391636
Energy at 298.15K	-491.392225
HF Energy	-491.391636
Nuclear repulsion energy	78.554461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2597	2565	3.36
2	A'	2190	2163	16.13
3	A'	937	926	7.07
4	A'	694	686	0.06
5	A'	332	328	2.97
6	A"	399	394	0.31

Atom	x (Å)	y (Å)
S1	-0.064	-0.999
C2	0.000	0.691
N3	-0.038	1.859
H4	1.283	-1.166

	S1	C2	N3	H4
S1		1.6911	2.8584	1.3572
C2	1.6911		1.1690	2.2567
N3	2.8584	1.1690		3.3006
H4	1.3572	2.2567	3.3006

Number	Element	Mulliken
1	S	-0.003
2	C	-0.143
3	N	0.006
4	H	0.140

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

using model chemistry: PBEPBE/Def2TZVPP

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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	x	y	z	Total
	0.937	-3.380	0.000	3.507
CHELPG
AIM
ESP

	x	y	z
x	3.983	-0.274	0.000
y	-0.274	7.807	0.000
z	0.000	0.000	3.409

<r²>	61.890
(<r²>)^1/2	7.867