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	hartrees
Energy at 0K	-254.845692
Energy at 298.15K	-254.848151
HF Energy	-254.845692
Nuclear repulsion energy	76.237557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3425	3260	1.80
2	A'	1345	1280	50.73
3	A'	1036	986	33.72
4	A'	514	489	2.50
5	A"	1481	1410	19.65
6	A"	939	894	191.23

Atom	x (Å)	y (Å)	z (Å)
N1	0.038	0.585	0.000
H2	-0.948	0.874	0.000
F3	0.038	-0.276	1.093
F4	0.038	-0.276	-1.093

	N1	H2	F3	F4
N1		1.0272	1.3914	1.3914
H2	1.0272		1.8679	1.8679
F3	1.3914	1.8679		2.1855
F4	1.3914	1.8679	2.1855

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	N1	F3	100.030		H2	N1	F4	100.030
F3	N1	F4	103.501

All results from a given calculation for NHF₂ (difluoramine)

using model chemistry: mPW1PW91/6-31+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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Number	Element	Mulliken
1	N	0.015
2	H	0.331
3	F	-0.173
4	F	-0.173

	x	y	z	Total
	-1.739	1.119	0.000	2.068
CHELPG
AIM
ESP

	x	y	z
x	1.680	-0.173	0.000
y	-0.173	1.966	0.000
z	0.000	0.000	2.639

<r²>	36.876
(<r²>)^1/2	6.073

All results from a given calculation for NHF2 (difluoramine)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for NHF₂ (difluoramine)