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	hartrees
Energy at 0K	-5282.207770
Energy at 298.15K
HF Energy	-5282.207770
Nuclear repulsion energy	486.841686

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'	3145	3024	1.11	67.25	0.25	0.40
2	A'	1323	1272	11.83	4.07	0.63	0.77
3	A'	1130	1086	151.79	1.19	0.66	0.80
4	A'	635	610	21.35	9.93	0.07	0.12
5	A'	365	351	0.32	5.01	0.12	0.22
6	A'	174	168	0.01	2.91	0.39	0.56
7	A"	1195	1148	67.75	1.60	0.75	0.86
8	A"	717	690	184.13	3.10	0.75	0.86
9	A"	303	291	0.01	1.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.102	0.783	0.000
H2	-1.009	1.386	0.000
F3	0.977	1.572	0.000
Br4	-0.102	-0.289	1.586
Br5	-0.102	-0.289	-1.586

	C1	H2	F3	Br4	Br5
C1		1.0893	1.3371	1.9142	1.9142
H2	1.0893		1.9949	2.4787	2.4787
F3	1.3371	1.9949		2.6728	2.6728
Br4	1.9142	2.4787	2.6728		3.1717
Br5	1.9142	2.4787	2.6728	3.1717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.191	H2	C1	Br4	108.069
H2	C1	Br5	108.069	F3	C1	Br4	109.303
F3	C1	Br5	109.303	Br4	C1	Br5	111.887

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.216
2	H	0.206
3	F	-0.065
4	Br	0.037
5	Br	0.037

	x	y	z	Total
	-0.888	0.597	0.000	1.070
CHELPG
AIM
ESP

	x	y	z
x	5.984	0.150	0.000
y	0.150	6.808	0.000
z	0.000	0.000	10.021

<r²>	249.045
(<r²>)^1/2	15.781

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)