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	hartrees
Energy at 0K	-5261.777660
Energy at 298.15K
HF Energy	-5261.777660
Nuclear repulsion energy	480.820276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3042	4.68
2	A'	1326	1272	14.17
3	A'	1105	1060	121.67
4	A'	630	605	22.57
5	A'	346	332	0.55
6	A'	170	163	0.03
7	A"	1222	1172	70.87
8	A"	699	671	195.63
9	A"	279	267	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.104	0.807	0.000
H2	-1.030	1.378	0.000
F3	0.995	1.642	0.000
Br4	-0.104	-0.300	1.591
Br5	-0.104	-0.300	-1.591

	C1	H2	F3	Br4	Br5
C1		1.0874	1.3807	1.9384	1.9384
H2	1.0874		2.0419	2.4909	2.4909
F3	1.3807	2.0419		2.7410	2.7410
Br4	1.9384	2.4909	2.7410		3.1821
Br5	1.9384	2.4909	2.7410	3.1821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	111.091	H2	C1	Br4	107.460
H2	C1	Br5	107.460	F3	C1	Br4	110.214
F3	C1	Br5	110.214	Br4	C1	Br5	110.331

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: B3PW91/3-21G*

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	-0.028
2	H	0.293
3	F	-0.251
4	Br	-0.007
5	Br	-0.007

	x	y	z	Total
	-1.256	0.316	0.000	1.295
CHELPG
AIM
ESP

	x	y	z
x	4.082	0.202	0.000
y	0.202	5.192	0.000
z	0.000	0.000	8.328

<r²>	253.208
(<r²>)^1/2	15.913

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)