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	hartrees
Energy at 0K	-5281.490957
Energy at 298.15K
HF Energy	-5281.490957
Nuclear repulsion energy	488.690558

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'	3157	3022	0.91	66.62	0.25	0.40
2	A'	1328	1270	12.11	4.06	0.62	0.77
3	A'	1147	1098	150.66	1.23	0.65	0.79
4	A'	644	616	20.79	9.95	0.06	0.12
5	A'	370	354	0.31	4.73	0.12	0.22
6	A'	177	169	0.01	2.73	0.39	0.56
7	A"	1201	1149	67.09	1.60	0.75	0.86
8	A"	736	704	178.93	3.13	0.75	0.86
9	A"	308	295	0.00	1.54	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.102	0.780	0.000
H2	-1.008	1.386	0.000
F3	0.977	1.565	0.000
Br4	-0.102	-0.288	1.579
Br5	-0.102	-0.288	-1.579

	C1	H2	F3	Br4	Br5
C1		1.0894	1.3344	1.9064	1.9064
H2	1.0894		1.9924	2.4728	2.4728
F3	1.3344	1.9924		2.6631	2.6631
Br4	1.9064	2.4728	2.6631		3.1587
Br5	1.9064	2.4728	2.6631	3.1587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.168	H2	C1	Br4	108.146
H2	C1	Br5	108.146	F3	C1	Br4	109.245
F3	C1	Br5	109.245	Br4	C1	Br5	111.874

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: PBE1PBE/6-31G(2df,p)

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	-0.218
2	H	0.207
3	F	-0.070
4	Br	0.041
5	Br	0.041

	x	y	z	Total
	-0.892	0.591	0.000	1.070
CHELPG
AIM
ESP

	x	y	z
x	5.942	0.141	0.000
y	0.141	6.750	0.000
z	0.000	0.000	9.893

<r²>	247.350
(<r²>)^1/2	15.727

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)