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	hartrees
Energy at 0K	-67.940918
Energy at 298.15K	-67.945697
HF Energy	-67.940918
Nuclear repulsion energy	65.384428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3087	19.33
2	A'	1265	1225	95.90
3	A'	1009	977	246.30
4	A'	671	650	118.57
5	A'	512	496	9.62
6	A'	296	287	0.23
7	A"	1312	1271	9.88
8	A"	1035	1002	218.24
9	A"	287	278	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	-0.449	-0.927	0.000
H2	-1.543	-1.018	0.000
Br3	0.080	0.995	0.000
F4	0.080	-1.568	1.135
F5	0.080	-1.568	-1.135

	C1	H2	Br3	F4	F5
C1		1.0974	1.9934	1.4069	1.4069
H2	1.0974		2.5853	2.0554	2.0554
Br3	1.9934	2.5853		2.8031	2.8031
F4	1.4069	2.0554	2.8031		2.2703
F5	1.4069	2.0554	2.8031	2.2703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	110.130	H2	C1	F4	109.698
H2	C1	F5	109.698	Br3	C1	F4	109.848
Br3	C1	F5	109.848	F4	C1	F5	107.578

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

using model chemistry: B3LYP/CEP-31G

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	-0.113
2	H	0.260
3	Br	0.132
4	F	-0.140
5	F	-0.140

	x	y	z	Total
	-1.989	0.706	0.000	2.111
CHELPG
AIM
ESP

	x	y	z
x	2.144	0.715	0.000
y	0.715	5.925	0.000
z	0.000	0.000	2.470

<r²>	86.959
(<r²>)^1/2	9.325

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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