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	hartrees
Energy at 0K	-2812.597015
Energy at 298.15K	-2812.601939
HF Energy	-2812.597015
Nuclear repulsion energy	256.080559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3037	17.23
2	A'	1291	1248	99.00
3	A'	1106	1070	298.81
4	A'	692	669	134.40
5	A'	579	560	7.75
6	A'	308	298	1.26
7	A"	1381	1335	19.85
8	A"	1137	1099	231.16
9	A"	309	298	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	-0.426	-0.929	0.000
H2	-1.512	-0.990	0.000
Br3	0.077	0.973	0.000
F4	0.077	-1.527	1.089
F5	0.077	-1.527	-1.089

	C1	H2	Br3	F4	F5
C1		1.0877	1.9672	1.3405	1.3405
H2	1.0877		2.5255	1.9999	1.9999
Br3	1.9672	2.5255		2.7267	2.7267
F4	1.3405	1.9999	2.7267		2.1785
F5	1.3405	1.9999	2.7267	2.1785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.042	H2	C1	F4	110.461
H2	C1	F5	110.461	Br3	C1	F4	109.588
Br3	C1	F5	109.588	F4	C1	F5	108.689

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

using model chemistry: B3LYP/6-311G**

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	0.279
2	H	0.145
3	Br	-0.057
4	F	-0.184
5	F	-0.184

	x	y	z	Total
	-1.482	-0.133	0.000	1.488
CHELPG
AIM
ESP

	x	y	z
x	3.141	0.560	0.000
y	0.560	5.775	0.000
z	0.000	0.000	3.188

<r²>	127.561
(<r²>)^1/2	11.294

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

using model chemistry: B3LYP/6-311G**

States and conformations

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