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	hartrees
Energy at 0K	-491.625900
Energy at 298.15K	-491.626483
HF Energy	-491.625900
Nuclear repulsion energy	78.493949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2612	2575	1.27
2	A'	2200	2169	16.04
3	A'	953	939	6.80
4	A'	683	673	0.06
5	A'	328	324	3.04
6	A"	394	389	0.53

Atom	x (Å)	y (Å)
S1	-0.063	-1.001
C2	0.000	0.695
N3	-0.039	1.860
H4	1.279	-1.171

	S1	C2	N3	H4
S1		1.6977	2.8613	1.3523
C2	1.6977		1.1653	2.2621
N3	2.8613	1.1653		3.3047
H4	1.3523	2.2621	3.3047

Number	Element	Mulliken
1	S	0.054
2	C	-0.144
3	N	-0.027
4	H	0.117

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

using model chemistry: B97D3/cc-pVTZ

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
	0.940	-3.307	0.000	3.438
CHELPG
AIM
ESP

	x	y	z
x	3.905	-0.269	0.000
y	-0.269	7.547	0.000
z	0.000	0.000	3.178

<r²>	61.891
(<r²>)^1/2	7.867