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	hartrees
Energy at 0K	-167.596299
Energy at 298.15K	-167.597170
HF Energy	-167.596299
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3377	3319	55.88
2	A'	2246	2208	46.63
3	A'	1228	1207	99.00
4	A'	989	972	79.69
5	A'	445	438	19.04
6	A"	472	464	0.71

Atom	x (Å)	y (Å)
N1	0.072	1.366
C2	0.000	0.186
O3	-0.154	-1.135
H4	0.733	-1.602

	N1	C2	O3	H4
N1		1.1818	2.5106	3.0409
C2	1.1818		1.3297	1.9328
O3	2.5106	1.3297		1.0027
H4	3.0409	1.9328	1.0027

Number	Element	Mulliken
1	N	-0.408
2	C	0.557
3	O	-0.554
4	H	0.406

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

using model chemistry: B97D3/3-21G

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
	1.707	-3.383	0.000	3.789
CHELPG
AIM
ESP

	x	y	z
x	1.422	-0.134	0.000
y	-0.134	4.010	0.000
z	0.000	0.000	1.030

<r²>	37.167
(<r²>)^1/2	6.096