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	hartrees
Energy at 0K	-2780.990414
Energy at 298.15K	-2780.995134
HF Energy	-2780.990414
Nuclear repulsion energy	248.388655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	2822	21.42
2	A'	1328	1185	88.88
3	A'	1158	1033	95.55
4	A'	702	627	67.62
5	A'	537	479	8.99
6	A'	318	283	0.66
7	A"	1429	1276	44.89
8	A"	1215	1084	57.99
9	A"	299	267	1.90

Atom	x (Å)	y (Å)	z (Å)
C1	-0.426	-0.942	0.000
H2	-1.558	-0.982	0.000
Br3	0.078	1.001	0.000
F4	0.078	-1.577	1.132
F5	0.078	-1.577	-1.132

	C1	H2	Br3	F4	F5
C1		1.1326	2.0074	1.3917	1.3917
H2	1.1326		2.5703	2.0761	2.0761
Br3	2.0074	2.5703		2.8151	2.8151
F4	1.3917	2.0761	2.8151		2.2632
F5	1.3917	2.0761	2.8151	2.2632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.535	H2	C1	F4	110.238
H2	C1	F5	110.238	Br3	C1	F4	110.513
Br3	C1	F5	110.513	F4	C1	F5	108.794

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

using model chemistry: B3LYP/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	0.102
2	H	0.090
3	Br	-0.057
4	F	-0.068
5	F	-0.068

	x	y	z	Total
	-0.940	-0.976	0.000	1.355
CHELPG
AIM
ESP

	x	y	z
x	1.110	0.427	0.000
y	0.427	3.540	0.000
z	0.000	0.000	1.323

<r²>	131.882
(<r²>)^1/2	11.484

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

using model chemistry: B3LYP/STO-3G

States and conformations

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