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	hartrees
Energy at 0K	-2810.096093
Energy at 298.15K	-2810.100888
HF Energy	-2810.096093
Nuclear repulsion energy	252.889283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3077	3061	7.69
2	A'	1242	1235	79.76
3	A'	1025	1020	273.79
4	A'	652	649	136.28
5	A'	537	534	6.26
6	A'	291	290	1.06
7	A"	1302	1295	9.38
8	A"	1031	1025	241.88
9	A"	293	292	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.436	-0.929	0.000
H2	-1.531	-1.004	0.000
Br3	0.078	0.982	0.000
F4	0.078	-1.544	1.109
F5	0.078	-1.544	-1.109

	C1	H2	Br3	F4	F5
C1		1.0968	1.9789	1.3690	1.3690
H2	1.0968		2.5565	2.0274	2.0274
Br3	1.9789	2.5565		2.7593	2.7593
F4	1.3690	2.0274	2.7593		2.2179
F5	1.3690	2.0274	2.7593	2.2179

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	109.045	H2	C1	F4	110.122
H2	C1	F5	110.122	Br3	C1	F4	109.669
Br3	C1	F5	109.669	F4	C1	F5	108.203

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

using model chemistry: BLYP/6-31+G**

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	0.323
2	H	0.167
3	Br	-0.058
4	F	-0.216
5	F	-0.216

	x	y	z	Total
	-1.481	0.143	0.000	1.488
CHELPG
AIM
ESP

	x	y	z
x	4.455	0.427	0.000
y	0.427	6.973	0.000
z	0.000	0.000	4.679

<r²>	130.601
(<r²>)^1/2	11.428

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

using model chemistry: BLYP/6-31+G**

States and conformations

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