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	hartrees
Energy at 0K	-2810.163331
Energy at 298.15K	-2810.168310
HF Energy	-2810.163331
Nuclear repulsion energy	260.110453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	2996	17.58
2	A'	1303	1253	77.43
3	A'	1144	1099	232.54
4	A'	720	693	113.24
5	A'	589	566	6.06
6	A'	326	314	0.34
7	A"	1388	1335	16.21
8	A"	1183	1137	174.10
9	A"	317	305	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	-0.905	0.000
H2	-1.513	-0.971	0.000
Br3	0.076	0.953	0.000
F4	0.076	-1.497	1.082
F5	0.076	-1.497	-1.082

	C1	H2	Br3	F4	F5
C1		1.0929	1.9235	1.3306	1.3306
H2	1.0929		2.4958	1.9936	1.9936
Br3	1.9235	2.4958		2.6782	2.6782
F4	1.3306	1.9936	2.6782		2.1645
F5	1.3306	1.9936	2.6782	2.1645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.505	H2	C1	F4	110.309
H2	C1	F5	110.309	Br3	C1	F4	109.425
Br3	C1	F5	109.425	F4	C1	F5	108.851

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

using model chemistry: B3PW91/6-31G(2df,p)

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	0.005
2	H	0.158
3	Br	-0.031
4	F	-0.066
5	F	-0.066

	x	y	z	Total
	-1.233	-0.300	0.000	1.269
CHELPG
AIM
ESP

	x	y	z
x	4.291	0.401	0.000
y	0.401	6.095	0.000
z	0.000	0.000	4.326

<r²>	123.464
(<r²>)^1/2	11.111

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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