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	hartrees
Energy at 0K	-5260.793135
Energy at 298.15K
HF Energy	-5260.635384
Nuclear repulsion energy	478.910845

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'	3199	3199	4.76	77.01	0.28	0.43
2	A'	1345	1345	17.54	7.53	0.75	0.86
3	A'	1098	1098	114.05	2.02	0.75	0.86
4	A'	629	629	23.15	11.21	0.10	0.18
5	A'	343	343	0.70	5.10	0.23	0.37
6	A'	171	171	0.03	3.99	0.50	0.66
7	A"	1238	1238	79.85	5.05	0.75	0.86
8	A"	699	699	187.57	5.61	0.75	0.86
9	A"	278	278	0.20	2.67	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.105	0.810	0.000
H2	-1.024	1.386	0.000
F3	1.004	1.641	0.000
Br4	-0.105	-0.300	1.599
Br5	-0.105	-0.300	-1.599

	C1	H2	F3	Br4	Br5
C1		1.0840	1.3859	1.9465	1.9465
H2	1.0840		2.0434	2.4986	2.4986
F3	1.3859	2.0434		2.7486	2.7486
Br4	1.9465	2.4986	2.7486		3.1975
Br5	1.9465	2.4986	2.7486	3.1975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	111.066	H2	C1	Br4	107.644
H2	C1	Br5	107.644	F3	C1	Br4	110.001
F3	C1	Br5	110.001	Br4	C1	Br5	110.434

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: B2PLYP/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	0.043
2	H	0.269
3	F	-0.265
4	Br	-0.024
5	Br	-0.024

	x	y	z	Total
	-1.279	0.328	0.000	1.321
CHELPG
AIM
ESP

	x	y	z
x	4.041	0.206	-0.000
y	0.206	5.138	-0.001
z	-0.000	-0.001	8.231

<r²>	255.328
(<r²>)^1/2	15.979

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: B2PLYP/3-21G*

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)