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	hartrees
Energy at 0K	-168.466819
Energy at 298.15K	-168.467746
Nuclear repulsion energy	57.650088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3663	3625	111.76
2	A'	2308	2284	95.09
3	A'	1207	1195	79.19
4	A'	1076	1065	68.68
5	A'	457	453	13.08
6	A"	514	509	2.11

Atom	x (Å)	y (Å)
N1	0.050	1.349
C2	0.000	0.177
O3	-0.137	-1.121
H4	0.745	-1.541

	N1	C2	O3	H4
N1		1.1731	2.4770	2.9721
C2	1.1731		1.3052	1.8723
O3	2.4770	1.3052		0.9763
H4	2.9721	1.8723	0.9763

Number	Element	Mulliken
1	N	-0.399
2	C	0.392
3	O	-0.339
4	H	0.345

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

using model chemistry: PBEPBE/6-31G(2df,p)

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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	x	y	z	Total
	1.368	-3.628	0.000	3.877
CHELPG
AIM
ESP

	x	y	z
x	2.021	-0.107	0.000
y	-0.107	4.307	0.000
z	0.000	0.000	1.800

<r²>	0.000
(<r²>)^1/2	0.000