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	hartrees
Energy at 0K	-5286.865323
Energy at 298.15K
HF Energy	-5286.865323
Nuclear repulsion energy	479.834110

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'	3166	3053	0.41	79.12	0.24	0.39
2	A'	1325	1278	17.77	4.78	0.74	0.85
3	A'	1105	1065	217.59	1.28	0.75	0.86
4	A'	620	598	27.16	9.77	0.13	0.23
5	A'	360	347	0.51	4.98	0.23	0.38
6	A'	167	161	0.00	4.94	0.51	0.68
7	A"	1187	1145	92.82	1.87	0.75	0.86
8	A"	693	669	223.38	6.06	0.75	0.86
9	A"	297	287	0.21	3.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.101	0.789	0.000
H2	-1.016	1.374	0.000
F3	0.966	1.602	0.000
Br4	-0.101	-0.293	1.614
Br5	-0.101	-0.293	-1.614

	C1	H2	F3	Br4	Br5
C1		1.0856	1.3412	1.9430	1.9430
H2	1.0856		1.9947	2.4938	2.4938
F3	1.3412	1.9947		2.7082	2.7082
Br4	1.9430	2.4938	2.7082		3.2270
Br5	1.9430	2.4938	2.7082	3.2270

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.116	H2	C1	Br4	107.451
H2	C1	Br5	107.451	F3	C1	Br4	109.741
F3	C1	Br5	109.741	Br4	C1	Br5	112.283

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: B3PW91/TZVP

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	0.059
2	H	0.176
3	F	-0.131
4	Br	-0.052
5	Br	-0.052

	x	y	z	Total
	-1.180	0.420	0.000	1.253
CHELPG
AIM
ESP

	x	y	z
x	4.723	0.198	0.000
y	0.198	5.998	0.000
z	0.000	0.000	9.760

<r²>	256.658
(<r²>)^1/2	16.021

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: B3PW91/TZVP

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)