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	hartrees
Energy at 0K	-2810.342687
Energy at 298.15K	-2810.347634
HF Energy	-2810.342687
Nuclear repulsion energy	258.820221

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3027	20.57
2	A'	1318	1251	108.58
3	A'	1163	1104	264.25
4	A'	714	677	121.44
5	A'	581	552	7.94
6	A'	317	301	0.47
7	A"	1410	1339	36.57
8	A"	1213	1152	184.83
9	A"	312	296	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	-0.425	-0.915	0.000
H2	-1.511	-0.973	0.000
Br3	0.077	0.959	0.000
F4	0.077	-1.506	1.084
F5	0.077	-1.506	-1.084

	C1	H2	Br3	F4	F5
C1		1.0877	1.9404	1.3324	1.3324
H2	1.0877		2.5012	1.9946	1.9946
Br3	1.9404	2.5012		2.6933	2.6933
F4	1.3324	1.9946	2.6933		2.1674
F5	1.3324	1.9946	2.6933	2.1674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.052	H2	C1	F4	110.605
H2	C1	F5	110.605	Br3	C1	F4	109.355
Br3	C1	F5	109.355	F4	C1	F5	108.847

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

using model chemistry: B1B95/6-31G*

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	0.404
2	H	0.193
3	Br	-0.118
4	F	-0.240
5	F	-0.240

	x	y	z	Total
	-1.351	-0.256	0.000	1.375
CHELPG
AIM
ESP

	x	y	z
x	3.474	0.469	0.000
y	0.469	5.527	0.000
z	0.000	0.000	3.464

<r²>	124.596
(<r²>)^1/2	11.162

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

using model chemistry: B1B95/6-31G*

States and conformations

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