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	hartrees
Energy at 0K	-428.876738
Energy at 298.15K	-428.879504
HF Energy	-428.876738
Nuclear repulsion energy	202.094268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1779	1749	415.76
2	A₁	750	737	66.47
3	A₁	515	506	0.01
4	E	889	874	285.42
4	E	889	874	285.42
5	E	511	503	21.54
5	E	511	503	21.54
6	E	374	368	0.12
6	E	374	368	0.12

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.206
O2	0.000	0.000	1.381
F3	0.000	1.293	-0.463
F4	1.120	-0.647	-0.463
F5	-1.120	-0.647	-0.463

	N1	O2	F3	F4	F5
N1		1.1744	1.4560	1.4560	1.4560
O2	1.1744		2.2518	2.2518	2.2518
F3	1.4560	2.2518		2.2399	2.2399
F4	1.4560	2.2518	2.2399		2.2399
F5	1.4560	2.2518	2.2399	2.2399

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	N1	F3	117.356	O2	N1	F4	117.356
O2	N1	F5	117.356	F3	N1	F4	100.560
F3	N1	F5	100.560	F4	N1	F5	100.560

All results from a given calculation for F₃NO (Nitrogen trifluoride oxide)

using model chemistry: PBEPBEultrafine/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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Number	Element	Mulliken
1	N	0.768
2	O	-0.212
3	F	-0.185
4	F	-0.185
5	F	-0.185

	x	y	z	Total
	0.000	0.000	0.034	0.034
CHELPG
AIM
ESP

	x	y	z
x	2.690	0.000	0.000
y	0.000	2.695	0.002
z	0.000	0.002	3.208

<r²>	82.016
(<r²>)^1/2	9.056

All results from a given calculation for F3NO (Nitrogen trifluoride oxide)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for F₃NO (Nitrogen trifluoride oxide)