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	hartrees
Energy at 0K	-168.473675
Energy at 298.15K	-168.474607
HF Energy	-168.473675
Nuclear repulsion energy	58.110619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3829	3656	171.62
2	A'	2413	2304	146.46
3	A'	1224	1168	91.28
4	A'	1128	1077	83.67
5	A'	454	434	16.20
6	A"	515	492	2.53

Atom	x (Å)	y (Å)
N1	-0.166	1.328
C2	0.000	0.179
O3	0.028	-1.116
H4	0.937	-1.445

	N1	C2	O3	H4
N1		1.1605	2.4512	2.9840
C2	1.1605		1.2952	1.8750
O3	2.4512	1.2952		0.9664
H4	2.9840	1.8750	0.9664

Number	Element	Mulliken
1	N	-0.335
2	C	0.467
3	O	-0.530
4	H	0.398

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

using model chemistry: HSEh1PBE/6-31+G**

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
	1.560	-3.724	0.000	4.037
CHELPG
AIM
ESP

	x	y	z
x	2.035	-0.027	0.000
y	-0.027	4.662	0.000
z	0.000	0.000	1.892

<r²>	36.326
(<r²>)^1/2	6.027