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	hartrees
Energy at 0K	-57.142370
Energy at 298.15K
HF Energy	-57.142370
Nuclear repulsion energy	58.270553

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'	3151	3071	6.71	89.35	0.24	0.39
2	A'	1280	1248	21.62	13.07	0.73	0.85
3	A'	988	963	200.60	2.13	0.61	0.76
4	A'	583	568	29.09	17.75	0.18	0.30
5	A'	329	320	0.89	9.05	0.28	0.43
6	A'	161	157	0.00	9.66	0.57	0.73
7	A"	1180	1150	99.57	9.08	0.75	0.86
8	A"	657	640	243.35	7.34	0.75	0.86
9	A"	272	266	0.02	4.83	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.109	0.797	0.000
H2	-1.003	1.420	0.000
F3	1.035	1.629	0.000
Br4	-0.109	-0.298	1.671
Br5	-0.109	-0.298	-1.671

	C1	H2	F3	Br4	Br5
C1		1.0893	1.4144	1.9977	1.9977
H2	1.0893		2.0486	2.5577	2.5577
F3	1.4144	2.0486		2.7953	2.7953
Br4	1.9977	2.5577	2.7953		3.3411
Br5	1.9977	2.5577	2.7953	3.3411

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	109.125	H2	C1	Br4	108.267
H2	C1	Br5	108.267	F3	C1	Br4	108.813
F3	C1	Br5	108.813	Br4	C1	Br5	113.483

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: B3LYP/CEP-121G

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	-0.402
2	H	0.251
3	F	-0.165
4	Br	0.158
5	Br	0.158

	x	y	z	Total
	-1.790	0.155	0.000	1.797
CHELPG
AIM
ESP

	x	y	z
x	2.675	0.356	0.000
y	0.356	4.637	0.000
z	0.000	0.000	9.318

<r²>	97.933
(<r²>)^1/2	9.896

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)