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	hartrees
Energy at 0K	-254.687058
Energy at 298.15K	-254.689525
HF Energy	-254.687058
Nuclear repulsion energy	76.432666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3392	3261	1.30
2	A'	1345	1293	50.71
3	A'	1035	996	28.40
4	A'	519	499	1.84
5	A"	1477	1420	23.21
6	A"	935	899	177.97

Atom	x (Å)	y (Å)	z (Å)
N1	0.038	0.584	0.000
H2	-0.950	0.876	0.000
F3	0.038	-0.276	1.089
F4	0.038	-0.276	-1.089

	N1	H2	F3	F4
N1		1.0305	1.3875	1.3875
H2	1.0305		1.8680	1.8680
F3	1.3875	1.8680		2.1774
F4	1.3875	1.8680	2.1774

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	N1	F3	100.115		H2	N1	F4	100.115
F3	N1	F4	103.374

All results from a given calculation for NHF₂ (difluoramine)

using model chemistry: PBE1PBE/aug-cc-pVDZ

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	0.586
2	H	0.147
3	F	-0.366
4	F	-0.366

	x	y	z	Total
	-1.608	1.041	0.000	1.916
CHELPG
AIM
ESP

	x	y	z
x	1.954	-0.152	0.000
y	-0.152	2.240	0.000
z	0.000	0.000	2.846

<r²>	36.701
(<r²>)^1/2	6.058

All results from a given calculation for NHF2 (difluoramine)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for NHF₂ (difluoramine)