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	hartrees
Energy at 0K	-5286.868500
Energy at 298.15K
HF Energy	-5286.868500
Nuclear repulsion energy	476.958971

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'	3164	3070	0.09	75.42	0.21	0.35
2	A'	1285	1247	9.57	4.10	0.42	0.59
3	A'	1058	1027	184.69	2.86	0.60	0.75
4	A'	609	591	24.34	14.19	0.06	0.11
5	A'	351	340	0.21	6.43	0.11	0.20
6	A'	167	162	0.01	3.45	0.37	0.54
7	A"	1169	1134	77.14	1.51	0.75	0.86
8	A"	679	659	206.29	5.00	0.75	0.86
9	A"	289	281	0.19	1.96	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.104	0.791	0.000
H2	-1.012	1.397	0.000
F3	0.987	1.599	0.000
Br4	-0.104	-0.293	1.624
Br5	-0.104	-0.293	-1.624

	C1	H2	F3	Br4	Br5
C1		1.0924	1.3573	1.9527	1.9527
H2	1.0924		2.0096	2.5141	2.5141
F3	1.3573	2.0096		2.7217	2.7217
Br4	1.9527	2.5141	2.7217		3.2480
Br5	1.9527	2.5141	2.7217	3.2480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	109.765	H2	C1	Br4	107.944
H2	C1	Br5	107.944	F3	C1	Br4	109.303
F3	C1	Br5	109.303	Br4	C1	Br5	112.542

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: B3LYPultrafine/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	0.042
2	H	-0.217
3	F	-0.334
4	Br	0.255
5	Br	0.255

	x	y	z	Total
	-1.108	0.415	0.000	1.183
CHELPG
AIM
ESP

	x	y	z
x	6.834	0.244	0.000
y	0.244	7.719	0.000
z	0.000	0.000	11.362

<r²>	259.743
(<r²>)^1/2	16.117

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)