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	hartrees
Energy at 0K	-2809.518562
Energy at 298.15K
HF Energy	-2809.518562
Nuclear repulsion energy	258.389206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3183	3034	20.70	82.65	0.26	0.41
2	A'	1317	1255	107.54	3.69	0.68	0.81
3	A'	1162	1108	261.65	1.40	0.38	0.55
4	A'	716	683	121.39	11.03	0.25	0.40
5	A'	583	556	7.83	1.83	0.35	0.52
6	A'	318	303	0.55	4.71	0.33	0.49
7	A"	1410	1343	36.10	4.43	0.75	0.86
8	A"	1213	1156	183.98	2.46	0.75	0.86
9	A"	315	300	0.44	1.74	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.424	-0.918	0.000
H2	-1.513	-0.974	0.000
Br3	0.077	0.961	0.000
F4	0.077	-1.509	1.085
F5	0.077	-1.509	-1.085

	C1	H2	Br3	F4	F5
C1		1.0901	1.9449	1.3333	1.3333
H2	1.0901		2.5044	1.9975	1.9975
Br3	1.9449	2.5044		2.6982	2.6982
F4	1.3333	1.9975	2.6982		2.1702
F5	1.3333	1.9975	2.6982	2.1702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.869	H2	C1	F4	110.626
H2	C1	F5	110.626	Br3	C1	F4	109.373
Br3	C1	F5	109.373	F4	C1	F5	108.952

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

using model chemistry: PBE1PBE/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	0.394
2	H	0.199
3	Br	-0.120
4	F	-0.236
5	F	-0.236

	x	y	z	Total
	-1.343	-0.318	0.000	1.380
CHELPG
AIM
ESP

	x	y	z
x	3.486	0.466	0.000
y	0.466	5.545	0.000
z	0.000	0.000	3.481

<r²>	125.011
(<r²>)^1/2	11.181

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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