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	hartrees
Energy at 0K	-5280.471900
Energy at 298.15K
HF Energy	-5280.371936
Nuclear repulsion energy	469.872489

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'	3245	3245	2.29	93.77	0.25	0.40
2	A'	1307	1307	16.85	9.43	0.75	0.86
3	A'	1039	1039	155.71	2.17	0.69	0.82
4	A'	584	584	29.63	13.16	0.18	0.30
5	A'	327	327	1.45	7.34	0.29	0.45
6	A'	165	165	0.06	7.34	0.56	0.72
7	A"	1202	1202	86.13	7.89	0.75	0.86
8	A"	650	650	200.16	7.22	0.75	0.86
9	A"	275	275	0.00	4.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.108	0.814	0.000
H2	-1.004	1.423	0.000
F3	1.028	1.635	0.000
Br4	-0.108	-0.300	1.640
Br5	-0.108	-0.300	-1.640

	C1	H2	F3	Br4	Br5
C1		1.0830	1.4015	1.9829	1.9829
H2	1.0830		2.0427	2.5421	2.5421
F3	1.4015	2.0427		2.7795	2.7795
Br4	1.9829	2.5421	2.7795		3.2802
Br5	1.9829	2.5421	2.7795	3.2802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	109.944	H2	C1	Br4	108.426
H2	C1	Br5	108.426	F3	C1	Br4	109.211
F3	C1	Br5	109.211	Br4	C1	Br5	111.606

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: B2PLYP/6-31G

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	-0.227
2	H	0.258
3	F	-0.279
4	Br	0.124
5	Br	0.124

	x	y	z	Total
	-1.636	0.324	0.000	1.667
CHELPG
AIM
ESP

	x	y	z
x	2.690	0.300	-0.000
y	0.300	4.372	-0.001
z	-0.000	-0.001	8.358

<r²>	265.981
(<r²>)^1/2	16.309

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)