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	hartrees
Energy at 0K	-491.356095
Energy at 298.15K	-491.356639
HF Energy	-491.356095
Nuclear repulsion energy	77.785428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2573	2557	2.93
2	A'	2183	2170	19.60
3	A'	922	916	6.23
4	A'	685	681	0.07
5	A'	313	312	2.71
6	A"	376	374	0.16

Atom	x (Å)	y (Å)
S1	-0.061	-1.010
C2	0.000	0.699
N3	-0.047	1.877
H4	1.300	-1.171

	S1	C2	N3	H4
S1		1.7095	2.8865	1.3702
C2	1.7095		1.1790	2.2775
N3	2.8865	1.1790		3.3325
H4	1.3702	2.2775	3.3325

Number	Element	Mulliken
1	S	0.311
2	C	-0.236
3	N	-0.228
4	H	0.153

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

using model chemistry: PBEPBEultrafine/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
	0.949	-3.400	0.000	3.530
CHELPG
AIM
ESP

	x	y	z
x	4.549	-0.298	0.000
y	-0.298	8.355	0.000
z	0.000	0.000	4.303

<r²>	62.977
(<r²>)^1/2	7.936