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	hartrees
Energy at 0K	-5286.986833
Energy at 298.15K
HF Energy	-5286.986833
Nuclear repulsion energy	482.640694

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'	3174	3032	0.17	72.74	0.22	0.36
2	A'	1335	1275	12.96	3.70	0.56	0.72
3	A'	1117	1067	190.64	2.26	0.60	0.75
4	A'	635	607	22.87	10.92	0.09	0.16
5	A'	367	351	0.28	5.12	0.15	0.27
6	A'	172	165	0.00	3.20	0.44	0.61
7	A"	1207	1153	80.04	1.40	0.75	0.86
8	A"	732	699	185.97	5.77	0.75	0.86
9	A"	304	290	0.00	2.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.101	0.784	0.000
H2	-1.010	1.375	0.000
F3	0.968	1.591	0.000
Br4	-0.101	-0.291	1.603
Br5	-0.101	-0.291	-1.603

	C1	H2	F3	Br4	Br5
C1		1.0842	1.3398	1.9305	1.9305
H2	1.0842		1.9903	2.4848	2.4848
F3	1.3398	1.9903		2.6941	2.6941
Br4	1.9305	2.4848	2.6941		3.2058
Br5	1.9305	2.4848	2.6941	3.2058

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	109.940	H2	C1	Br4	107.686
H2	C1	Br5	107.686	F3	C1	Br4	109.609
F3	C1	Br5	109.609	Br4	C1	Br5	112.260

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: wB97X-D/Def2TZVPP

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	0.085
2	H	0.144
3	F	-0.149
4	Br	-0.040
5	Br	-0.040

	x	y	z	Total
	-1.066	0.470	0.000	1.165
CHELPG
AIM
ESP

	x	y	z
x	5.854	0.197	0.000
y	0.197	6.835	0.000
z	0.000	0.000	10.303

<r²>	253.808
(<r²>)^1/2	15.931

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)