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	hartrees
Energy at 0K	-2812.812725
Energy at 298.15K	-2812.817689
HF Energy	-2812.812725
Nuclear repulsion energy	258.497204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3036	17.85
2	A'	1282	1232	96.29
3	A'	1147	1102	294.50
4	A'	711	683	124.77
5	A'	587	564	7.21
6	A'	320	307	0.61
7	A"	1372	1319	37.75
8	A"	1193	1147	212.38
9	A"	312	300	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	-0.424	-0.915	0.000
H2	-1.518	-0.974	0.000
Br3	0.077	0.961	0.000
F4	0.077	-1.510	1.083
F5	0.077	-1.510	-1.083

	C1	H2	Br3	F4	F5
C1		1.0954	1.9420	1.3330	1.3330
H2	1.0954		2.5070	2.0004	2.0004
Br3	1.9420	2.5070		2.6982	2.6982
F4	1.3330	2.0004	2.6982		2.1656
F5	1.3330	2.0004	2.6982	2.1656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.988	H2	C1	F4	110.548
H2	C1	F5	110.548	Br3	C1	F4	109.548
Br3	C1	F5	109.548	F4	C1	F5	108.648

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

using model chemistry: B1B95/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	C	0.317
2	H	0.079
3	Br	-0.082
4	F	-0.157
5	F	-0.157

	x	y	z	Total
	-1.390	-0.159	0.000	1.399
CHELPG
AIM
ESP

	x	y	z
x	3.059	0.532	0.000
y	0.532	5.416	0.000
z	0.000	0.000	3.051

<r²>	125.058
(<r²>)^1/2	11.183

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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