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	hartrees
Energy at 0K	-168.444173
Energy at 298.15K	-168.445086
HF Energy	-168.444173
Nuclear repulsion energy	58.055484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3764	3577	143.06
2	A'	2425	2304	116.49
3	A'	1260	1198	112.70
4	A'	1130	1074	65.64
5	A'	446	424	16.21
6	A"	504	479	4.22

Atom	x (Å)	y (Å)
N1	0.081	1.338
C2	0.000	0.178
O3	-0.159	-1.110
H4	0.705	-1.551

	N1	C2	O3	H4
N1		1.1627	2.4594	2.9551
C2	1.1627		1.2975	1.8670
O3	2.4594	1.2975		0.9707
H4	2.9551	1.8670	0.9707

Number	Element	Mulliken
1	N	-0.398
2	C	0.484
3	O	-0.559
4	H	0.473

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

using model chemistry: PBE1PBE/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
	1.484	-3.649	0.000	3.939
CHELPG
AIM
ESP

	x	y	z
x	1.653	-0.025	0.000
y	-0.025	4.050	0.000
z	0.000	0.000	1.392

<r²>	36.001
(<r²>)^1/2	6.000