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	hartrees
Energy at 0K	-5261.369415
Energy at 298.15K
HF Energy	-5261.369415
Nuclear repulsion energy	466.169384

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'	3186	3074	7.56	92.77	0.26	0.42
2	A'	1323	1277	17.37	8.97	0.75	0.86
3	A'	1109	1070	150.97	1.75	0.68	0.81
4	A'	586	566	26.92	12.26	0.19	0.32
5	A'	327	315	1.98	6.77	0.29	0.44
6	A'	161	155	0.06	7.52	0.55	0.71
7	A"	1203	1161	94.97	7.83	0.75	0.86
8	A"	663	639	219.40	6.43	0.75	0.86
9	A"	273	264	0.32	3.90	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.104	0.812	0.000
H2	-1.034	1.369	0.000
F3	0.990	1.647	0.000
Br4	-0.104	-0.301	1.664
Br5	-0.104	-0.301	-1.664

	C1	H2	F3	Br4	Br5
C1		1.0846	1.3761	2.0017	2.0017
H2	1.0846		2.0437	2.5343	2.5343
F3	1.3761	2.0437		2.7854	2.7854
Br4	2.0017	2.5343	2.7854		3.3276
Br5	2.0017	2.5343	2.7854	3.3276

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	111.765	H2	C1	Br4	106.587
H2	C1	Br5	106.587	F3	C1	Br4	109.708
F3	C1	Br5	109.708	Br4	C1	Br5	112.443

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: B3LYP/3-21G

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	-0.294
2	H	0.295
3	F	-0.234
4	Br	0.117
5	Br	0.117

	x	y	z	Total
	-1.321	0.528	0.000	1.422
CHELPG
AIM
ESP

	x	y	z
x	2.471	0.244	0.000
y	0.244	4.111	0.000
z	0.000	0.000	8.436

<r²>	270.380
(<r²>)^1/2	16.443

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)