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	hartrees
Energy at 0K	-2796.295947
Energy at 298.15K	-2796.300996
HF Energy	-2796.295947
Nuclear repulsion energy	258.209059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3396	3065	22.30
2	A'	1460	1318	140.30
3	A'	1200	1083	228.02
4	A'	780	704	129.26
5	A'	585	528	12.33
6	A'	343	309	1.35
7	A"	1531	1382	29.84
8	A"	1288	1163	142.24
9	A"	324	292	1.47

Atom	x (Å)	y (Å)	z (Å)
C1	-0.430	-0.895	0.000
H2	-1.496	-0.960	0.000
Br3	0.077	0.956	0.000
F4	0.077	-1.508	1.100
F5	0.077	-1.508	-1.100

	C1	H2	Br3	F4	F5
C1		1.0680	1.9197	1.3575	1.3575
H2	1.0680		2.4791	1.9963	1.9963
Br3	1.9197	2.4791		2.6988	2.6988
F4	1.3575	1.9963	2.6988		2.2005
F5	1.3575	1.9963	2.6988	2.2005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.775	H2	C1	F4	110.206
H2	C1	F5	110.206	Br3	C1	F4	109.679
Br3	C1	F5	109.679	F4	C1	F5	108.287

All results from a given calculation for CHBrF₂ (Methane, bromodifluoro-)

using model chemistry: HF/3-21G*

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	C	0.562
2	H	0.257
3	Br	-0.062
4	F	-0.379
5	F	-0.379

	x	y	z	Total
	-1.795	0.611	0.000	1.896
CHELPG
AIM
ESP

	x	y	z
x	2.765	0.465	0.000
y	0.465	4.641	0.000
z	0.000	0.000	2.773

<r²>	125.470
(<r²>)^1/2	11.201

All results from a given calculation for CHBrF2 (Methane, bromodifluoro-)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for CHBrF₂ (Methane, bromodifluoro-)