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	hartrees
Energy at 0K	-5282.297836
Energy at 298.15K
HF Energy	-5282.297836
Nuclear repulsion energy	487.945503

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'	3157	3157	1.19	66.49	0.25	0.40
2	A'	1341	1341	12.84	4.08	0.61	0.76
3	A'	1143	1143	152.02	1.53	0.60	0.75
4	A'	646	646	20.99	10.59	0.07	0.13
5	A'	371	371	0.30	4.86	0.12	0.22
6	A'	178	178	0.01	2.72	0.39	0.56
7	A"	1216	1216	71.72	1.72	0.75	0.86
8	A"	747	747	172.54	4.00	0.75	0.86
9	A"	309	309	0.05	1.59	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.102	0.782	0.000
H2	-1.006	1.388	0.000
F3	0.977	1.568	0.000
Br4	-0.102	-0.288	1.582
Br5	-0.102	-0.288	-1.582

	C1	H2	F3	Br4	Br5
C1		1.0884	1.3355	1.9097	1.9097
H2	1.0884		1.9913	2.4759	2.4759
F3	1.3355	1.9913		2.6669	2.6669
Br4	1.9097	2.4759	2.6669		3.1638
Br5	1.9097	2.4759	2.6669	3.1638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.062	H2	C1	Br4	108.199
H2	C1	Br5	108.199	F3	C1	Br4	109.252
F3	C1	Br5	109.252	Br4	C1	Br5	111.858

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: wB97X-D/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	-0.190
2	H	0.205
3	F	-0.076
4	Br	0.031
5	Br	0.031

	x	y	z	Total
	-0.919	0.579	0.000	1.086
CHELPG
AIM
ESP

	x	y	z
x	5.977	0.138	0.000
y	0.138	6.785	0.000
z	0.000	0.000	9.897

<r²>	248.052
(<r²>)^1/2	15.750

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)