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	hartrees
Energy at 0K	-168.524820
Energy at 298.15K	-168.525721
Nuclear repulsion energy	57.774592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3643	3619	126.89
2	A'	2288	2273	116.15
3	A'	1204	1196	77.25
4	A'	1066	1059	77.98
5	A'	440	438	12.48
6	A"	495	492	0.97

Atom	x (Å)	y (Å)
N1	0.018	1.346
C2	0.000	0.179
O3	-0.112	-1.120
H4	0.772	-1.536

	N1	C2	O3	H4
N1		1.1677	2.4703	2.9791
C2	1.1677		1.3041	1.8802
O3	2.4703	1.3041		0.9765
H4	2.9791	1.8802	0.9765

Number	Element	Mulliken
1	N	-0.226
2	C	0.135
3	O	-0.116
4	H	0.207

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

using model chemistry: PBEPBE/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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	x	y	z	Total
	1.426	-3.678	0.000	3.944
CHELPG
AIM
ESP

	x	y	z
x	2.788	-0.125	0.000
y	-0.125	5.031	0.000
z	0.000	0.000	2.648

<r²>	36.626
(<r²>)^1/2	6.052