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	hartrees
Energy at 0K	-168.530527
Energy at 298.15K	-168.531381
HF Energy	-168.530527
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3613	3542	99.02
2	A'	2310	2265	95.28
3	A'	1231	1207	100.67
4	A'	1069	1048	63.76
5	A'	419	411	13.83
6	A"	474	465	1.33

Atom	x (Å)	y (Å)
N1	0.026	1.353
C2	0.000	0.178
O3	-0.119	-1.126
H4	0.768	-1.536

	N1	C2	O3	H4
N1		1.1754	2.4835	2.9835
C2	1.1754		1.3096	1.8789
O3	2.4835	1.3096		0.9779
H4	2.9835	1.8789	0.9779

Number	Element	Mulliken
1	N	-0.389
2	C	0.466
3	O	-0.527
4	H	0.450

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

using model chemistry: B97D3/6-31G*

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
	1.584	-3.541	0.000	3.879
CHELPG
AIM
ESP

	x	y	z
x	1.704	-0.141	0.000
y	-0.141	4.243	0.000
z	0.000	0.000	1.418

<r²>	36.446
(<r²>)^1/2	6.037