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	hartrees
Energy at 0K	-254.766249
Energy at 298.15K	-254.768625
HF Energy	-254.766249
Nuclear repulsion energy	74.819836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3181	0.01
2	A'	1295	1280	43.01
3	A'	949	938	27.28
4	A'	473	468	1.24
5	A"	1397	1382	24.03
6	A"	807	798	188.26

Atom	x (Å)	y (Å)	z (Å)
N1	0.039	0.597	0.000
H2	-0.967	0.862	0.000
F3	0.039	-0.280	1.115
F4	0.039	-0.280	-1.115

	N1	H2	F3	F4
N1		1.0396	1.4189	1.4189
H2	1.0396		1.8864	1.8864
F3	1.4189	1.8864		2.2305
F4	1.4189	1.8864	2.2305

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	N1	F3	99.057		H2	N1	F4	99.057
F3	N1	F4	103.624

All results from a given calculation for NHF₂ (difluoramine)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	0.208
2	H	0.219
3	F	-0.213
4	F	-0.213

	x	y	z	Total
	-1.564	0.997	0.000	1.855
CHELPG
AIM
ESP

	x	y	z
x	2.207	-0.153	0.000
y	-0.153	2.488	0.000
z	0.000	0.000	3.211

<r²>	38.021
(<r²>)^1/2	6.166

All results from a given calculation for NHF2 (difluoramine)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for NHF₂ (difluoramine)