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	hartrees
Energy at 0K	-2799.053558
Energy at 298.15K
HF Energy	-2799.053558
Nuclear repulsion energy	256.140763

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'	3188	3020	17.94	76.19	0.27	0.42
2	A'	1340	1269	108.30	5.72	0.75	0.86
3	A'	1135	1075	191.09	2.24	0.37	0.54
4	A'	728	690	114.48	12.75	0.27	0.42
5	A'	552	523	9.47	2.03	0.43	0.60
6	A'	318	302	0.50	4.28	0.39	0.56
7	A"	1428	1353	25.21	6.93	0.75	0.86
8	A"	1216	1152	120.75	3.37	0.75	0.86
9	A"	298	282	1.12	2.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.434	-0.903	0.000
H2	-1.518	-0.955	0.000
Br3	0.078	0.962	0.000
F4	0.078	-1.516	1.114
F5	0.078	-1.516	-1.114

	C1	H2	Br3	F4	F5
C1		1.0848	1.9343	1.3707	1.3707
H2	1.0848		2.4945	2.0252	2.0252
Br3	1.9343	2.4945		2.7171	2.7171
F4	1.3707	2.0252	2.7171		2.2276
F5	1.3707	2.0252	2.7171	2.2276

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.114	H2	C1	F4	110.595
H2	C1	F5	110.595	Br3	C1	F4	109.412
Br3	C1	F5	109.412	F4	C1	F5	108.694

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

using model chemistry: M06-2X/3-21G*

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	0.374
2	H	0.249
3	Br	-0.040
4	F	-0.291
5	F	-0.291

	x	y	z	Total
	-1.571	0.384	0.000	1.618
CHELPG
AIM
ESP

	x	y	z
x	2.892	0.471	0.000
y	0.471	4.885	0.000
z	0.000	0.000	2.933

<r²>	126.809
(<r²>)^1/2	11.261

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

using model chemistry: M06-2X/3-21G*

States and conformations

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