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	hartrees
Energy at 0K	-5261.588738
Energy at 298.15K
HF Energy	-5261.588738
Nuclear repulsion energy	478.802787

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'	3163	3054	5.51	84.63	0.27	0.43
2	A'	1317	1272	14.86	7.25	0.75	0.86
3	A'	1086	1049	123.55	1.55	0.66	0.80
4	A'	617	596	24.19	10.93	0.10	0.18
5	A'	336	324	0.66	5.22	0.23	0.38
6	A'	164	159	0.03	4.35	0.49	0.66
7	A"	1209	1168	76.42	4.87	0.75	0.86
8	A"	676	652	208.59	4.48	0.75	0.86
9	A"	269	260	0.02	2.66	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.105	0.812	0.000
H2	-1.029	1.385	0.000
F3	1.002	1.648	0.000
Br4	-0.105	-0.301	1.597
Br5	-0.105	-0.301	-1.597

	C1	H2	F3	Br4	Br5
C1		1.0866	1.3873	1.9473	1.9473
H2	1.0866		2.0479	2.4994	2.4994
F3	1.3873	2.0479		2.7528	2.7528
Br4	1.9473	2.4994	2.7528		3.1950
Br5	1.9473	2.4994	2.7528	3.1950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	111.170	H2	C1	Br4	107.532
H2	C1	Br5	107.532	F3	C1	Br4	110.150
F3	C1	Br5	110.150	Br4	C1	Br5	110.243

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: TPSSh/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	-0.023
2	H	0.290
3	F	-0.244
4	Br	-0.011
5	Br	-0.011

	x	y	z	Total
	-1.227	0.386	0.000	1.287
CHELPG
AIM
ESP

	x	y	z
x	4.105	0.223	0.000
y	0.223	5.263	0.000
z	0.000	0.000	8.507

<r²>	255.124
(<r²>)^1/2	15.973

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: TPSSh/3-21G*

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)