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	hartrees
Energy at 0K	-490.457286
Energy at 298.15K	-490.458021
HF Energy	-490.457286
Nuclear repulsion energy	79.457788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2851	2585	4.60
2	A'	2538	2300	23.31
3	A'	1079	978	11.37
4	A'	734	665	3.23
5	A'	382	346	6.16
6	A"	452	410	3.29

Atom	x (Å)	y (Å)
S1	-0.077	-0.993
C2	0.000	0.705
N3	-0.001	1.834
H4	1.238	-1.178

	S1	C2	N3	H4
S1		1.7003	2.8278	1.3280
C2	1.7003		1.1282	2.2537
N3	2.8278	1.1282		3.2562
H4	1.3280	2.2537	3.2562

Number	Element	Mulliken
1	S	0.104
2	C	-0.091
3	N	-0.114
4	H	0.101

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

using model chemistry: HF/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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	0.941	-3.494	0.000	3.618
CHELPG
AIM
ESP

	x	y	z
x	3.752	-0.179	0.000
y	-0.179	6.901	0.000
z	0.000	0.000	3.249

<r²>	61.313
(<r²>)^1/2	7.830