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	hartrees
Energy at 0K	-491.316319
Energy at 298.15K	-491.316871
HF Energy	-491.316319
Nuclear repulsion energy	77.953425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2608	2571	1.47
2	A'	2208	2176	17.06
3	A'	953	939	9.90
4	A'	686	677	0.01
5	A'	322	317	3.77
6	A"	386	380	1.09

Atom	x (Å)	y (Å)
S1	-0.070	-1.007
C2	0.000	0.696
N3	-0.023	1.874
H4	1.280	-1.190

	S1	C2	N3	H4
S1		1.7043	2.8815	1.3626
C2	1.7043		1.1785	2.2795
N3	2.8815	1.1785		3.3298
H4	1.3626	2.2795	3.3298

Number	Element	Mulliken
1	S	0.092
2	C	0.109
3	N	-0.353
4	H	0.151

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

using model chemistry: PBEPBE/6-31G*

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
	1.104	-3.092	0.000	3.283
CHELPG
AIM
ESP

	x	y	z
x	3.259	-0.280	0.000
y	-0.280	6.932	0.000
z	0.000	0.000	2.581

<r²>	62.444
(<r²>)^1/2	7.902