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	hartrees
Energy at 0K	-168.530226
Energy at 298.15K	-168.531188
HF Energy	-168.530226
Nuclear repulsion energy	58.438669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3808	3660	159.56
2	A'	2411	2317	132.25
3	A'	1252	1203	92.75
4	A'	1123	1080	75.21
5	A'	469	451	14.73
6	A"	528	507	3.85

Atom	x (Å)	y (Å)
N1	-0.155	1.320
C2	0.000	0.180
O3	0.020	-1.111
H4	0.926	-1.436

	N1	C2	O3	H4
N1		1.1508	2.4374	2.9611
C2	1.1508		1.2909	1.8630
O3	2.4374	1.2909		0.9635
H4	2.9611	1.8630	0.9635

Number	Element	Mulliken
1	N	-0.139
2	C	0.067
3	O	-0.176
4	H	0.249

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

using model chemistry: HSEh1PBE/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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	1.355	-3.750	0.000	3.987
CHELPG
AIM
ESP

	x	y	z
x	2.157	-0.041	0.000
y	-0.041	4.290	0.000
z	0.000	0.000	1.964

<r²>	35.835
(<r²>)^1/2	5.986