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	hartrees
Energy at 0K	-254.773776
Energy at 298.15K	-254.776148
HF Energy	-254.773776
Nuclear repulsion energy	74.889982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3179	0.39
2	A'	1293	1278	43.07
3	A'	950	939	29.24
4	A'	474	468	1.45
5	A"	1396	1379	22.56
6	A"	810	800	185.26

Atom	x (Å)	y (Å)	z (Å)
N1	0.039	0.595	0.000
H2	-0.966	0.861	0.000
F3	0.039	-0.279	1.115
F4	0.039	-0.279	-1.115

	N1	H2	F3	F4
N1		1.0395	1.4171	1.4171
H2	1.0395		1.8851	1.8851
F3	1.4171	1.8851		2.2298
F4	1.4171	1.8851	2.2298

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	N1	F3	99.075		H2	N1	F4	99.075
F3	N1	F4	103.767

All results from a given calculation for NHF₂ (difluoramine)

using model chemistry: PBEPBE/Def2TZVPP

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	0.061
2	H	0.198
3	F	-0.129
4	F	-0.129

	x	y	z	Total
	-1.618	0.969	0.000	1.887
CHELPG
AIM
ESP

	x	y	z
x	1.739	-0.199	0.000
y	-0.199	1.984	0.000
z	0.000	0.000	2.752

<r²>	37.838
(<r²>)^1/2	6.151

All results from a given calculation for NHF2 (difluoramine)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for NHF₂ (difluoramine)