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	hartrees
Energy at 0K	-167.800876
Energy at 298.15K	-167.801942
HF Energy	-167.800876
Nuclear repulsion energy	59.310814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4094	3711	221.04
2	A'	2616	2371	187.99
3	A'	1362	1235	120.23
4	A'	1195	1083	62.80
5	A'	531	481	19.80
6	A"	598	542	14.80

Atom	x (Å)	y (Å)
N1	0.112	1.305
C2	0.000	0.183
O3	-0.179	-1.086
H4	0.648	-1.546

	N1	C2	O3	H4
N1		1.1271	2.4088	2.9005
C2	1.1271		1.2822	1.8464
O3	2.4088	1.2822		0.9455
H4	2.9005	1.8464	0.9455

Number	Element	Mulliken
1	N	-0.200
2	C	0.268
3	O	-0.338
4	H	0.270

All results from a given calculation for HOCN (cyanic 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
	1.202	-3.893	0.000	4.075
CHELPG
AIM
ESP

	x	y	z
x	2.109	0.085	0.000
y	0.085	4.037	0.000
z	0.000	0.000	1.944

<r²>	35.284
(<r²>)^1/2	5.940