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	hartrees
Energy at 0K	-5262.148443
Energy at 298.15K
HF Energy	-5262.148443
Nuclear repulsion energy	482.226842

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'	3192	3031	4.09	78.81	0.27	0.43
2	A'	1335	1267	14.59	7.10	0.75	0.86
3	A'	1116	1060	120.14	1.68	0.73	0.84
4	A'	637	605	22.28	10.58	0.10	0.18
5	A'	349	331	0.55	4.63	0.24	0.38
6	A'	172	163	0.03	3.87	0.50	0.67
7	A"	1233	1170	71.34	4.85	0.75	0.86
8	A"	714	678	191.10	4.65	0.75	0.86
9	A"	282	267	0.25	2.43	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.104	0.804	0.000
H2	-1.026	1.379	0.000
F3	0.996	1.635	0.000
Br4	-0.104	-0.299	1.586
Br5	-0.104	-0.299	-1.586

	C1	H2	F3	Br4	Br5
C1		1.0857	1.3787	1.9323	1.9323
H2	1.0857		2.0378	2.4861	2.4861
F3	1.3787	2.0378		2.7324	2.7324
Br4	1.9323	2.4861	2.7324		3.1729
Br5	1.9323	2.4861	2.7324	3.1729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	111.006	H2	C1	Br4	107.590
H2	C1	Br5	107.590	F3	C1	Br4	110.108
F3	C1	Br5	110.108	Br4	C1	Br5	110.379

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: mPW1PW91/3-21G*

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	-0.026
2	H	0.297
3	F	-0.260
4	Br	-0.006
5	Br	-0.006

	x	y	z	Total
	-1.283	0.289	0.000	1.316
CHELPG
AIM
ESP

	x	y	z
x	4.065	0.194	0.000
y	0.194	5.153	0.000
z	0.000	0.000	8.243

<r²>	251.908
(<r²>)^1/2	15.872

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)