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	hartrees
Energy at 0K	-5286.080623
Energy at 298.15K
HF Energy	-5286.080623
Nuclear repulsion energy	477.182400

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'	3074	3052	0.59	77.04	0.23	0.38
2	A'	1263	1254	10.28	4.81	0.58	0.74
3	A'	1062	1054	186.12	0.81	0.74	0.85
4	A'	598	594	24.14	10.08	0.09	0.17
5	A'	345	343	0.50	6.06	0.15	0.26
6	A'	160	159	0.00	4.26	0.45	0.62
7	A"	1131	1123	73.90	1.54	0.75	0.86
8	A"	654	649	219.52	2.96	0.75	0.86
9	A"	283	281	0.86	2.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.102	0.796	0.000
H2	-1.025	1.381	0.000
F3	0.975	1.611	0.000
Br4	-0.102	-0.295	1.621
Br5	-0.102	-0.295	-1.621

	C1	H2	F3	Br4	Br5
C1		1.0929	1.3510	1.9542	1.9542
H2	1.0929		2.0134	2.5080	2.5080
F3	1.3510	2.0134		2.7245	2.7245
Br4	1.9542	2.5080	2.7245		3.2429
Br5	1.9542	2.5080	2.7245	3.2429

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.496	H2	C1	Br4	107.390
H2	C1	Br5	107.390	F3	C1	Br4	109.688
F3	C1	Br5	109.688	Br4	C1	Br5	112.144

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: PBEPBE/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	0.096
2	H	0.106
3	F	-0.113
4	Br	-0.045
5	Br	-0.045

	x	y	z	Total
	-0.965	0.552	0.000	1.112
CHELPG
AIM
ESP

	x	y	z
x	5.474	0.235	0.000
y	0.235	6.713	0.000
z	0.000	0.000	10.598

<r²>	259.072
(<r²>)^1/2	16.096

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)