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	hartrees
Energy at 0K	-5287.052025
Energy at 298.15K
HF Energy	-5287.052025
Nuclear repulsion energy	478.038882

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'	3158	3055	0.06	72.05	0.20	0.33
2	A'	1314	1271	10.60	4.68	0.36	0.53
3	A'	1076	1041	184.38	3.17	0.48	0.65
4	A'	611	591	24.14	14.43	0.06	0.11
5	A'	352	341	0.26	6.83	0.10	0.18
6	A'	166	160	0.01	3.32	0.34	0.50
7	A"	1182	1144	78.31	1.46	0.75	0.86
8	A"	677	655	203.37	4.54	0.75	0.86
9	A"	292	282	0.25	1.85	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.102	0.790	0.000
H2	-1.009	1.380	0.000
F3	0.975	1.599	0.000
Br4	-0.102	-0.293	1.621
Br5	-0.102	-0.293	-1.621

	C1	H2	F3	Br4	Br5
C1		1.0824	1.3474	1.9497	1.9497
H2	1.0824		1.9965	2.5003	2.5003
F3	1.3474	1.9965		2.7146	2.7146
Br4	1.9497	2.5003	2.7146		3.2429
Br5	1.9497	2.5003	2.7146	3.2429

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.023	H2	C1	Br4	107.635
H2	C1	Br5	107.635	F3	C1	Br4	109.482
F3	C1	Br5	109.482	Br4	C1	Br5	112.538

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: B3LYP/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	0.069
2	H	0.238
3	F	-0.346
4	Br	0.020
5	Br	0.020

	x	y	z	Total
	-1.072	0.412	0.000	1.148
CHELPG
AIM
ESP

	x	y	z
x	7.204	0.236	0.000
y	0.236	8.018	0.000
z	0.000	0.000	11.618

<r²>	258.810
(<r²>)^1/2	16.088

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)