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	hartrees
Energy at 0K	-168.607198
Energy at 298.15K	-168.608100
HF Energy	-168.607198
Nuclear repulsion energy	57.920858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3679	3622	122.84
2	A'	2296	2261	118.52
3	A'	1220	1202	81.17
4	A'	1063	1047	76.67
5	A'	440	434	12.31
6	A"	495	488	1.09

Atom	x (Å)	y (Å)
N1	0.014	1.343
C2	0.000	0.179
O3	-0.108	-1.118
H4	0.770	-1.531

	N1	C2	O3	H4
N1		1.1639	2.4647	2.9725
C2	1.1639		1.3024	1.8762
O3	2.4647	1.3024		0.9708
H4	2.9725	1.8762	0.9708

Number	Element	Mulliken
1	N	-0.252
2	C	0.175
3	O	-0.121
4	H	0.197

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

using model chemistry: B97D3/aug-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
	1.430	-3.668	0.000	3.937
CHELPG
AIM
ESP

	x	y	z
x	2.765	-0.128	0.000
y	-0.128	4.972	0.000
z	0.000	0.000	2.628

<r²>	36.434
(<r²>)^1/2	6.036