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	hartrees
Energy at 0K	-2809.895023
Energy at 298.15K	-2809.900146
HF Energy	-2809.895023
Nuclear repulsion energy	261.108419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3319	3015	10.34
2	A'	1434	1303	113.00
3	A'	1232	1119	319.09
4	A'	777	706	138.48
5	A'	642	583	7.49
6	A'	352	320	0.08
7	A"	1516	1377	18.84
8	A"	1283	1165	222.59
9	A"	343	312	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	-0.418	-0.911	0.000
H2	-1.490	-0.977	0.000
Br3	0.075	0.955	0.000
F4	0.075	-1.500	1.064
F5	0.075	-1.500	-1.064

	C1	H2	Br3	F4	F5
C1		1.0741	1.9307	1.3122	1.3122
H2	1.0741		2.4872	1.9637	1.9637
Br3	1.9307	2.4872		2.6755	2.6755
F4	1.3122	1.9637	2.6755		2.1282
F5	1.3122	1.9637	2.6755	2.1282

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.339	H2	C1	F4	110.353
H2	C1	F5	110.353	Br3	C1	F4	109.711
Br3	C1	F5	109.711	F4	C1	F5	108.368

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

using model chemistry: HF/aug-cc-pVQZ

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	0.701
2	H	0.343
3	Br	0.042
4	F	-0.543
5	F	-0.543

	x	y	z	Total
	-1.518	-0.062	0.000	1.520
CHELPG
AIM
ESP

	x	y	z
x	4.683	0.346	0.000
y	0.346	6.368	0.000
z	0.000	0.000	4.725

<r²>	123.730
(<r²>)^1/2	11.123

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

using model chemistry: HF/aug-cc-pVQZ

States and conformations

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