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	hartrees
Energy at 0K	-167.796016
Energy at 298.15K	-167.797078
HF Energy	-167.796016
Nuclear repulsion energy	59.284369

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4081	3691	218.84
2	A'	2611	2362	192.72
3	A'	1359	1230	119.66
4	A'	1193	1079	62.24
5	A'	530	480	19.38
6	A"	598	541	13.73

Atom	x (Å)	y (Å)
N1	0.130	1.304
C2	0.000	0.184
O3	-0.192	-1.084
H4	0.627	-1.558

	N1	C2	O3	H4
N1		1.1275	2.4094	2.9049
C2	1.1275		1.2822	1.8515
O3	2.4094	1.2822		0.9465
H4	2.9049	1.8515	0.9465

Number	Element	Mulliken
1	N	-0.809
2	C	0.514
3	O	-0.029
4	H	0.324

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

using model chemistry: HF/daug-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
	1.193	-3.874	0.000	4.054
CHELPG
AIM
ESP

	x	y	z
x	2.481	0.056	0.000
y	0.056	4.201	0.000
z	0.000	0.000	2.346

<r²>	35.343
(<r²>)^1/2	5.945