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	hartrees
Energy at 0K	-2808.765354
Energy at 298.15K	-2808.770287
HF Energy	-2808.765354
Nuclear repulsion energy	259.546379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3027	2994	9.24
2	A'	1230	1216	52.86
3	A'	1124	1112	273.49
4	A'	700	692	121.41
5	A'	579	573	6.61
6	A'	316	312	0.68
7	A"	1305	1291	17.08
8	A"	1155	1143	205.62
9	A"	306	303	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	-0.912	0.000
H2	-1.521	-0.967	0.000
Br3	0.077	0.957	0.000
F4	0.077	-1.503	1.079
F5	0.077	-1.503	-1.079

	C1	H2	Br3	F4	F5
C1		1.1004	1.9338	1.3277	1.3277
H2	1.1004		2.5010	2.0011	2.0011
Br3	1.9338	2.5010		2.6859	2.6859
F4	1.3277	2.0011	2.6859		2.1580
F5	1.3277	2.0011	2.6859	2.1580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.852	H2	C1	F4	110.653
H2	C1	F5	110.653	Br3	C1	F4	109.475
Br3	C1	F5	109.475	F4	C1	F5	108.715

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

using model chemistry: LSDA/cc-pVTZ

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	0.213
2	H	0.071
3	Br	-0.081
4	F	-0.102
5	F	-0.102

	x	y	z	Total
	-1.310	-0.212	0.000	1.327
CHELPG
AIM
ESP

	x	y	z
x	3.992	0.484	0.000
y	0.484	6.357	0.000
z	0.000	0.000	4.034

<r²>	124.485
(<r²>)^1/2	11.157

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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