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	hartrees
Energy at 0K	-5286.722221
Energy at 298.15K
HF Energy	-5286.722221
Nuclear repulsion energy	477.855102

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	3049	0.46	82.21	0.25	0.40
2	A'	1319	1271	17.66	4.86	0.74	0.85
3	A'	1078	1039	220.15	1.29	0.72	0.84
4	A'	608	586	28.75	10.21	0.13	0.23
5	A'	350	338	0.66	5.44	0.23	0.37
6	A'	162	157	0.00	5.31	0.51	0.67
7	A"	1177	1135	98.57	1.78	0.75	0.86
8	A"	672	648	234.61	6.16	0.75	0.86
9	A"	288	278	0.42	3.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.102	0.793	0.000
H2	-1.013	1.380	0.000
F3	0.973	1.607	0.000
Br4	-0.102	-0.294	1.620
Br5	-0.102	-0.294	-1.620

	C1	H2	F3	Br4	Br5
C1		1.0844	1.3489	1.9511	1.9511
H2	1.0844		1.9998	2.5021	2.5021
F3	1.3489	1.9998		2.7197	2.7197
Br4	1.9511	2.5021	2.7197		3.2402
Br5	1.9511	2.5021	2.7197	3.2402

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.063	H2	C1	Br4	107.572
H2	C1	Br5	107.572	F3	C1	Br4	109.657
F3	C1	Br5	109.657	Br4	C1	Br5	112.269

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: TPSSh/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	0.094
2	H	0.166
3	F	-0.134
4	Br	-0.063
5	Br	-0.063

	x	y	z	Total
	-1.176	0.450	0.000	1.260
CHELPG
AIM
ESP

	x	y	z
x	4.737	0.223	0.000
y	0.223	6.057	0.000
z	0.000	0.000	9.942

<r²>	258.557
(<r²>)^1/2	16.080

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: TPSSh/TZVP

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)