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	hartrees
Energy at 0K	-2798.330282
Energy at 298.15K
HF Energy	-2798.330282
Nuclear repulsion energy	251.896541

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'	3182	3066	27.68	88.72	0.27	0.42
2	A'	1314	1265	102.29	6.56	0.75	0.86
3	A'	1120	1079	229.54	3.00	0.25	0.40
4	A'	685	660	120.99	14.09	0.38	0.56
5	A'	546	526	12.07	2.64	0.47	0.64
6	A'	297	286	1.07	5.97	0.43	0.61
7	A"	1405	1354	32.42	7.48	0.75	0.86
8	A"	1206	1162	144.82	4.36	0.75	0.86
9	A"	294	283	1.83	3.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.432	-0.950	0.000
H2	-1.518	-0.978	0.000
Br3	0.078	0.987	0.000
F4	0.078	-1.549	1.114
F5	0.078	-1.549	-1.114

	C1	H2	Br3	F4	F5
C1		1.0864	2.0031	1.3639	1.3639
H2	1.0864		2.5320	2.0283	2.0283
Br3	2.0031	2.5320		2.7701	2.7701
F4	1.3639	2.0283	2.7701		2.2283
F5	1.3639	2.0283	2.7701	2.2283

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.257	H2	C1	F4	111.239
H2	C1	F5	111.239	Br3	C1	F4	109.242
Br3	C1	F5	109.242	F4	C1	F5	109.542

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

using model chemistry: HSEh1PBE/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	0.184
2	H	0.272
3	Br	0.066
4	F	-0.261
5	F	-0.261

	x	y	z	Total
	-1.647	-0.218	0.000	1.661
CHELPG
AIM
ESP

	x	y	z
x	2.078	0.673	0.000
y	0.673	5.147	0.000
z	0.000	0.000	2.131

<r²>	130.882
(<r²>)^1/2	11.440

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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