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	hartrees
Energy at 0K	-168.585594
Energy at 298.15K	-168.586489
HF Energy	-168.585594
Nuclear repulsion energy	57.871463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3699	3646	121.56
2	A'	2308	2275	107.51
3	A'	1224	1206	89.54
4	A'	1066	1051	71.62
5	A'	436	430	13.89
6	A"	492	485	1.56

Atom	x (Å)	y (Å)
N1	0.047	1.344
C2	0.000	0.178
O3	-0.134	-1.118
H4	0.742	-1.535

	N1	C2	O3	H4
N1		1.1665	2.4680	2.9617
C2	1.1665		1.3027	1.8672
O3	2.4680	1.3027		0.9705
H4	2.9617	1.8672	0.9705

Number	Element	Mulliken
1	N	-0.302
2	C	0.274
3	O	-0.267
4	H	0.295

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

using model chemistry: B97D3/6-311G**

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
	1.496	-3.625	0.000	3.921
CHELPG
AIM
ESP

	x	y	z
x	1.845	-0.086	0.000
y	-0.086	4.306	0.000
z	0.000	0.000	1.594

<r²>	36.256
(<r²>)^1/2	6.021