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	hartrees
Energy at 0K	-2812.153548
Energy at 298.15K
HF Energy	-2812.153548
Nuclear repulsion energy	258.715812

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'	3141	3020	6.93	87.48	0.21	0.35
2	A'	1295	1245	68.97	4.04	0.10	0.19
3	A'	1131	1088	273.78	1.05	0.73	0.84
4	A'	719	691	121.04	13.91	0.12	0.21
5	A'	589	566	5.64	2.16	0.17	0.29
6	A'	324	312	0.23	5.14	0.22	0.37
7	A"	1365	1313	10.61	2.63	0.75	0.86
8	A"	1160	1115	212.86	1.59	0.75	0.86
9	A"	315	303	0.15	0.98	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	-0.912	0.000
H2	-1.510	-0.975	0.000
Br3	0.076	0.961	0.000
F4	0.076	-1.510	1.082
F5	0.076	-1.510	-1.082

	C1	H2	Br3	F4	F5
C1		1.0888	1.9379	1.3331	1.3331
H2	1.0888		2.5030	1.9928	1.9928
Br3	1.9379	2.5030		2.6975	2.6975
F4	1.3331	1.9928	2.6975		2.1630
F5	1.3331	1.9928	2.6975	2.1630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.285	H2	C1	F4	110.333
H2	C1	F5	110.333	Br3	C1	F4	109.723
Br3	C1	F5	109.723	F4	C1	F5	108.436

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

using model chemistry: PBE1PBE/aug-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	0.370
2	H	0.263
3	Br	-0.063
4	F	-0.285
5	F	-0.285

	x	y	z	Total
	-1.373	-0.038	0.000	1.374
CHELPG
AIM
ESP

	x	y	z
x	5.007	0.336	0.000
y	0.336	6.914	0.000
z	0.000	0.000	5.142

<r²>	125.370
(<r²>)^1/2	11.197

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

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