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	hartrees
Energy at 0K	-2809.977475
Energy at 298.15K	-2809.982403
HF Energy	-2809.977475
Nuclear repulsion energy	257.414000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3032	21.61
2	A'	1310	1253	104.35
3	A'	1145	1096	262.18
4	A'	704	674	122.89
5	A'	577	552	8.12
6	A'	312	298	0.88
7	A"	1402	1342	31.86
8	A"	1194	1142	188.20
9	A"	311	297	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	-0.425	-0.923	0.000
H2	-1.514	-0.977	0.000
Br3	0.077	0.966	0.000
F4	0.077	-1.516	1.088
F5	0.077	-1.516	-1.088

	C1	H2	Br3	F4	F5
C1		1.0902	1.9541	1.3367	1.3367
H2	1.0902		2.5108	2.0006	2.0006
Br3	1.9541	2.5108		2.7094	2.7094
F4	1.3367	2.0006	2.7094		2.1767
F5	1.3367	2.0006	2.7094	2.1767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.727	H2	C1	F4	110.636
H2	C1	F5	110.636	Br3	C1	F4	109.402
Br3	C1	F5	109.402	F4	C1	F5	109.013

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

using model chemistry: B3PW91/6-31G*

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	0.392
2	H	0.197
3	Br	-0.121
4	F	-0.234
5	F	-0.234

	x	y	z	Total
	-1.349	-0.334	0.000	1.390
CHELPG
AIM
ESP

	x	y	z
x	3.494	0.471	0.000
y	0.471	5.613	0.000
z	0.000	0.000	3.503

<r²>	125.821
(<r²>)^1/2	11.217

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

using model chemistry: B3PW91/6-31G*

States and conformations

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