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	hartrees
Energy at 0K	-5287.253556
Energy at 298.15K
HF Energy	-5287.253556
Nuclear repulsion energy	483.010140

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'	3175	3175	0.15	73.21	0.22	0.36
2	A'	1325	1325	12.10	3.66	0.56	0.72
3	A'	1121	1121	188.06	1.92	0.63	0.77
4	A'	631	631	23.16	10.41	0.08	0.15
5	A'	365	365	0.28	5.13	0.15	0.26
6	A'	170	170	0.00	3.29	0.43	0.61
7	A"	1194	1194	76.01	1.19	0.75	0.86
8	A"	716	716	196.94	4.84	0.75	0.86
9	A"	301	301	0.04	2.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.101	0.784	0.000
H2	-1.012	1.371	0.000
F3	0.966	1.592	0.000
Br4	-0.101	-0.291	1.601
Br5	-0.101	-0.291	-1.601

	C1	H2	F3	Br4	Br5
C1		1.0839	1.3380	1.9293	1.9293
H2	1.0839		1.9905	2.4818	2.4818
F3	1.3380	1.9905		2.6926	2.6926
Br4	1.9293	2.4818	2.6926		3.2030
Br5	1.9293	2.4818	2.6926	3.2030

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.103	H2	C1	Br4	107.570
H2	C1	Br5	107.570	F3	C1	Br4	109.665
F3	C1	Br5	109.665	Br4	C1	Br5	112.216

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: mPW1PW91/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	0.096
2	H	0.149
3	F	-0.135
4	Br	-0.055
5	Br	-0.055

	x	y	z	Total
	-1.043	0.474	0.000	1.146
CHELPG
AIM
ESP

	x	y	z
x	5.874	0.199	0.000
y	0.199	6.853	0.000
z	0.000	0.000	10.363

<r²>	253.395
(<r²>)^1/2	15.918

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)