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	hartrees
Energy at 0K	-5286.785055
Energy at 298.15K
HF Energy	-5286.785055
Nuclear repulsion energy	480.486503

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'	3165	3053	0.06	74.07	0.21	0.34
2	A'	1286	1241	9.27	3.94	0.43	0.61
3	A'	1080	1042	182.82	2.48	0.62	0.76
4	A'	622	600	23.46	13.20	0.06	0.10
5	A'	358	345	0.20	5.83	0.11	0.20
6	A'	170	164	0.01	3.13	0.38	0.55
7	A"	1173	1131	73.29	1.36	0.75	0.86
8	A"	700	676	201.32	4.32	0.75	0.86
9	A"	294	284	0.07	1.77	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.103	0.788	0.000
H2	-1.015	1.392	0.000
F3	0.982	1.595	0.000
Br4	-0.103	-0.292	1.609
Br5	-0.103	-0.292	-1.609

	C1	H2	F3	Br4	Br5
C1		1.0937	1.3522	1.9381	1.9381
H2	1.0937		2.0071	2.5016	2.5016
F3	1.3522	2.0071		2.7069	2.7069
Br4	1.9381	2.5016	2.7069		3.2181
Br5	1.9381	2.5016	2.7069	3.2181

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	109.843	H2	C1	Br4	107.938
H2	C1	Br5	107.938	F3	C1	Br4	109.421
F3	C1	Br5	109.421	Br4	C1	Br5	112.242

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: B3PW91/aug-cc-pVDZ

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	-0.148
2	H	-0.090
3	F	-0.322
4	Br	0.280
5	Br	0.280

	x	y	z	Total
	-1.076	0.441	0.000	1.163
CHELPG
AIM
ESP

	x	y	z
x	6.765	0.235	0.000
y	0.235	7.623	0.000
z	0.000	0.000	11.111

<r²>	255.803
(<r²>)^1/2	15.994

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)