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	hartrees
Energy at 0K	-165.244630
Energy at 298.15K
HF Energy	-165.244630
Nuclear repulsion energy	83.109588

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'	3242	3242	2.95	101.35	0.21	0.34
2	A'	1311	1311	18.82	8.43	0.73	0.84
3	A'	1016	1016	200.07	2.10	0.64	0.78
4	A'	609	609	28.37	16.90	0.14	0.24
5	A'	344	344	0.98	7.51	0.30	0.46
6	A'	173	173	0.00	8.64	0.60	0.75
7	A"	1231	1231	87.61	4.15	0.75	0.86
8	A"	677	677	224.07	7.82	0.75	0.86
9	A"	285	285	0.04	4.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.108	0.793	0.000
H2	-1.001	1.413	0.000
F3	1.025	1.620	0.000
Br4	-0.108	-0.296	1.643
Br5	-0.108	-0.296	-1.643

	C1	H2	F3	Br4	Br5
C1		1.0866	1.4027	1.9707	1.9707
H2	1.0866		2.0360	2.5327	2.5327
F3	1.4027	2.0360		2.7663	2.7663
Br4	1.9707	2.5327	2.7663		3.2851
Br5	1.9707	2.5327	2.7663	3.2851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	109.087	H2	C1	Br4	108.375
H2	C1	Br5	108.375	F3	C1	Br4	109.012
F3	C1	Br5	109.012	Br4	C1	Br5	112.916

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: wB97X-D/SDD

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	-0.361
2	H	0.327
3	F	-0.188
4	Br	0.111
5	Br	0.111

	x	y	z	Total
	-1.747	0.223	0.000	1.762
CHELPG
AIM
ESP

	x	y	z
x	2.582	0.312	0.000
y	0.312	4.350	0.000
z	0.000	0.000	8.746

<r²>	104.787
(<r²>)^1/2	10.237

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: wB97X-D/SDD

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)