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	hartrees
Energy at 0K	-2805.964967
Energy at 298.15K	-2805.969779
HF Energy	-2805.964967
Nuclear repulsion energy	253.513495

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	3048	14.35
2	A'	1234	1209	63.46
3	A'	1071	1049	227.07
4	A'	664	650	127.06
5	A'	525	514	14.38
6	A'	294	288	0.91
7	A"	1304	1277	19.08
8	A"	1131	1108	182.20
9	A"	293	287	1.30

Atom	x (Å)	y (Å)	z (Å)
C1	-0.438	-0.925	0.000
H2	-1.534	-0.978	0.000
Br3	0.078	0.976	0.000
F4	0.078	-1.534	1.116
F5	0.078	-1.534	-1.116

	C1	H2	Br3	F4	F5
C1		1.0978	1.9697	1.3722	1.3722
H2	1.0978		2.5329	2.0386	2.0386
Br3	1.9697	2.5329		2.7468	2.7468
F4	1.3722	2.0386	2.7468		2.2325
F5	1.3722	2.0386	2.7468	2.2325

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.924	H2	C1	F4	110.758
H2	C1	F5	110.758	Br3	C1	F4	109.252
Br3	C1	F5	109.252	F4	C1	F5	108.868

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

using model chemistry: LSDA/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	0.079
2	H	0.242
3	Br	0.106
4	F	-0.214
5	F	-0.214

	x	y	z	Total
	-1.677	0.021	0.000	1.677
CHELPG
AIM
ESP

	x	y	z
x	2.349	0.640	0.000
y	0.640	5.435	0.000
z	0.000	0.000	2.506

<r²>	129.372
(<r²>)^1/2	11.374

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

using model chemistry: LSDA/6-31G

States and conformations

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