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	hartrees
Energy at 0K	-2780.982464
Energy at 298.15K	-2780.987211
HF Energy	-2780.982464
Nuclear repulsion energy	249.378140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	2821	19.38
2	A'	1337	1183	88.30
3	A'	1171	1037	97.89
4	A'	713	631	69.66
5	A'	544	482	9.24
6	A'	323	286	0.69
7	A"	1439	1274	47.60
8	A"	1230	1089	59.05
9	A"	304	269	1.99

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	-0.937	0.000
H2	-1.554	-0.975	0.000
Br3	0.077	0.996	0.000
F4	0.077	-1.570	1.128
F5	0.077	-1.570	-1.128

	C1	H2	Br3	F4	F5
C1		1.1315	1.9972	1.3874	1.3874
H2	1.1315		2.5588	2.0712	2.0712
Br3	1.9972	2.5588		2.8037	2.8037
F4	1.3874	2.0712	2.8037		2.2567
F5	1.3874	2.0712	2.8037	2.2567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.430	H2	C1	F4	110.212
H2	C1	F5	110.212	Br3	C1	F4	110.571
Br3	C1	F5	110.571	F4	C1	F5	108.833

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

using model chemistry: B3PW91/STO-3G

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	0.101
2	H	0.095
3	Br	-0.061
4	F	-0.067
5	F	-0.067

	x	y	z	Total
	-0.957	-1.016	0.000	1.396
CHELPG
AIM
ESP

	x	y	z
x	1.091	0.412	0.000
y	0.412	3.466	0.000
z	0.000	0.000	1.310

<r²>	130.971
(<r²>)^1/2	11.444

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

using model chemistry: B3PW91/STO-3G

States and conformations

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