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	hartrees
Energy at 0K	-5280.989500
Energy at 298.15K
HF Energy	-5280.989500
Nuclear repulsion energy	477.367077

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'	3100	3055	2.93	80.19	0.28	0.44
2	A'	1282	1264	20.22	5.47	0.74	0.85
3	A'	1107	1091	172.50	1.07	0.63	0.77
4	A'	598	590	24.96	9.74	0.10	0.18
5	A'	341	336	0.76	5.34	0.18	0.31
6	A'	167	164	0.00	4.35	0.45	0.62
7	A"	1144	1127	85.67	3.43	0.75	0.86
8	A"	647	638	218.36	2.77	0.75	0.86
9	A"	281	277	1.03	2.43	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.103	0.811	0.000
H2	-1.030	1.396	0.000
F3	0.980	1.616	0.000
Br4	-0.103	-0.297	1.616
Br5	-0.103	-0.297	-1.616

	C1	H2	F3	Br4	Br5
C1		1.0965	1.3495	1.9592	1.9592
H2	1.0965		2.0223	2.5174	2.5174
F3	1.3495	2.0223		2.7283	2.7283
Br4	1.9592	2.5174	2.7283		3.2316
Br5	1.9592	2.5174	2.7283	3.2316

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	111.115	H2	C1	Br4	107.568
H2	C1	Br5	107.568	F3	C1	Br4	109.717
F3	C1	Br5	109.717	Br4	C1	Br5	111.125

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: PBEPBE/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	0.074
2	H	0.230
3	F	-0.188
4	Br	-0.058
5	Br	-0.058

	x	y	z	Total
	-0.902	0.698	0.000	1.140
CHELPG
AIM
ESP

	x	y	z
x	4.848	0.193	0.000
y	0.193	5.954	0.000
z	0.000	0.000	9.494

<r²>	257.800
(<r²>)^1/2	16.056

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)