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	hartrees
Energy at 0K	-168.703084
Energy at 298.15K	-168.704012
HF Energy	-168.703084
Nuclear repulsion energy	58.245698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3750	3621	151.00
2	A'	2383	2300	130.75
3	A'	1218	1176	84.93
4	A'	1098	1060	85.98
5	A'	453	437	16.06
6	A"	512	494	3.68

Atom	x (Å)	y (Å)
N1	-0.114	1.329
C2	0.000	0.182
O3	-0.011	-1.114
H4	0.886	-1.475

	N1	C2	O3	H4
N1		1.1525	2.4450	2.9763
C2	1.1525		1.2961	1.8787
O3	2.4450	1.2961		0.9675
H4	2.9763	1.8787	0.9675

Number	Element	Mulliken
1	N	-0.211
2	C	0.181
3	O	-0.298
4	H	0.328

All results from a given calculation for HOCN (cyanic acid)

using model chemistry: B3LYP/TZVP

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
	1.518	-3.676	0.000	3.977
CHELPG
AIM
ESP

	x	y	z
x	1.978	-0.027	0.000
y	-0.027	4.502	0.000
z	0.000	0.000	1.792

<r²>	36.232
(<r²>)^1/2	6.019