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	hartrees
Energy at 0K	-168.625777
Energy at 298.15K	-168.626728
HF Energy	-168.625777
Nuclear repulsion energy	58.451993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3860	3692	166.08
2	A'	2430	2325	134.51
3	A'	1256	1201	102.35
4	A'	1129	1080	72.42
5	A'	462	442	16.76
6	A"	523	500	5.55

Atom	x (Å)	y (Å)
N1	-0.048	1.328
C2	0.000	0.179
O3	-0.061	-1.111
H4	0.826	-1.484

	N1	C2	O3	H4
N1		1.1506	2.4392	2.9454
C2	1.1506		1.2910	1.8568
O3	2.4392	1.2910		0.9618
H4	2.9454	1.8568	0.9618

Number	Element	Mulliken
1	N	-0.310
2	C	0.296
3	O	-0.292
4	H	0.305

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

using model chemistry: wB97X-D/6-311G**

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
	1.393	-3.728	0.000	3.979
CHELPG
AIM
ESP

	x	y	z
x	1.791	0.021	0.000
y	0.021	4.073	0.000
z	0.000	0.000	1.553

<r²>	35.798
(<r²>)^1/2	5.983