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	hartrees
Energy at 0K	-5286.735034
Energy at 298.15K
HF Energy	-5286.735034
Nuclear repulsion energy	479.763863

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'	3155	3155	0.20	76.48	0.22	0.36
2	A'	1310	1310	11.64	3.58	0.58	0.73
3	A'	1077	1077	190.92	1.72	0.70	0.82
4	A'	612	612	25.10	10.77	0.08	0.15
5	A'	352	352	0.38	5.69	0.15	0.26
6	A'	163	163	0.00	3.74	0.43	0.60
7	A"	1176	1176	80.24	1.07	0.75	0.86
8	A"	682	682	211.30	4.78	0.75	0.86
9	A"	289	289	0.24	2.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.102	0.789	0.000
H2	-1.011	1.380	0.000
F3	0.976	1.599	0.000
Br4	-0.102	-0.293	1.613
Br5	-0.102	-0.293	-1.613

	C1	H2	F3	Br4	Br5
C1		1.0841	1.3490	1.9421	1.9421
H2	1.0841		1.9990	2.4954	2.4954
F3	1.3490	1.9990		2.7102	2.7102
Br4	1.9421	2.4954	2.7102		3.2255
Br5	1.9421	2.4954	2.7102	3.2255

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.016	H2	C1	Br4	107.696
H2	C1	Br5	107.696	F3	C1	Br4	109.552
F3	C1	Br5	109.552	Br4	C1	Br5	112.284

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: TPSSh/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	0.149
2	H	0.125
3	F	-0.134
4	Br	-0.070
5	Br	-0.070

	x	y	z	Total
	-1.034	0.508	0.000	1.152
CHELPG
AIM
ESP

	x	y	z
x	5.949	0.230	0.000
y	0.230	6.981	0.000
z	0.000	0.000	10.663

<r²>	256.525
(<r²>)^1/2	16.016

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: TPSSh/Def2TZVPP

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)