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	hartrees
Energy at 0K	-491.564887
Energy at 298.15K	-491.565489
HF Energy	-491.564887
Nuclear repulsion energy	78.435372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2616	2616	0.73
2	A'	2212	2212	15.85
3	A'	956	956	6.81
4	A'	688	688	0.01
5	A'	339	339	3.89
6	A"	405	405	1.03

Atom	x (Å)	y (Å)
S1	-0.070	-1.001
C2	0.000	0.692
N3	-0.020	1.863
H4	1.270	-1.183

	S1	C2	N3	H4
S1		1.6944	2.8643	1.3524
C2	1.6944		1.1710	2.2644
N3	2.8643	1.1710		3.3078
H4	1.3524	2.2644	3.3078

Number	Element	Mulliken
1	S	-0.117
2	C	0.196
3	N	-0.284
4	H	0.205

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

using model chemistry: B97D3/6-31G(2df,p)

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
	0.954	-3.149	0.000	3.290
CHELPG
AIM
ESP

	x	y	z
x	3.600	-0.233	0.000
y	-0.233	7.158	0.000
z	0.000	0.000	3.155

<r²>	61.730
(<r²>)^1/2	7.857