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	hartrees
Energy at 0K	-2810.065665
Energy at 298.15K
HF Energy	-2810.065665
Nuclear repulsion energy	258.684117

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'	3203	3033	19.28	86.80	0.26	0.41
2	A'	1324	1254	118.43	3.86	0.68	0.81
3	A'	1182	1119	265.40	1.50	0.49	0.66
4	A'	724	686	126.52	12.46	0.25	0.40
5	A'	587	556	8.31	1.70	0.36	0.53
6	A'	325	308	0.25	4.59	0.33	0.50
7	A"	1424	1348	43.25	4.35	0.75	0.86
8	A"	1237	1171	175.77	2.85	0.75	0.86
9	A"	319	302	0.50	1.69	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.428	-0.916	0.000
H2	-1.514	-0.976	0.000
Br3	0.077	0.960	0.000
F4	0.077	-1.507	1.083
F5	0.077	-1.507	-1.083

	C1	H2	Br3	F4	F5
C1		1.0884	1.9429	1.3330	1.3330
H2	1.0884		2.5058	1.9971	1.9971
Br3	1.9429	2.5058		2.6940	2.6940
F4	1.3330	1.9971	2.6940		2.1667
F5	1.3330	1.9971	2.6940	2.1667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.176	H2	C1	F4	110.727
H2	C1	F5	110.727	Br3	C1	F4	109.227
Br3	C1	F5	109.227	F4	C1	F5	108.730

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

using model chemistry: M06-2X/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	0.421
2	H	0.197
3	Br	-0.120
4	F	-0.249
5	F	-0.249

	x	y	z	Total
	-1.411	-0.273	0.000	1.437
CHELPG
AIM
ESP

	x	y	z
x	3.492	0.480	0.000
y	0.480	5.478	0.000
z	0.000	0.000	3.437

<r²>	124.871
(<r²>)^1/2	11.175

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

using model chemistry: M06-2X/6-31G*

States and conformations

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