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	hartrees
Energy at 0K	-5741.267733
Energy at 298.15K
HF Energy	-5741.267733
Nuclear repulsion energy	721.681639

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'	1113	1113	161.29	1.53	0.67	0.80
2	A'	776	776	245.89	5.20	0.66	0.79
3	A'	438	438	3.40	10.28	0.04	0.08
4	A'	335	335	0.72	5.02	0.67	0.80
5	A'	267	267	0.01	10.23	0.30	0.46
6	A'	164	164	0.00	5.26	0.70	0.82
7	A"	752	752	259.55	3.81	0.75	0.86
8	A"	305	305	0.48	4.52	0.75	0.86
9	A"	194	194	0.01	5.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.135	0.501	0.000
F2	-1.286	1.260	0.000
Cl3	1.284	1.643	0.000
Br4	-0.135	-0.604	1.611
Br5	-0.135	-0.604	-1.611

	C1	F2	Cl3	Br4	Br5
C1		1.3789	1.8212	1.9537	1.9537
F2	1.3789		2.5984	2.7194	2.7194
Cl3	1.8212	2.5984		3.1078	3.1078
Br4	1.9537	2.7194	3.1078		3.2222
Br5	1.9537	2.7194	3.1078	3.2222

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Cl3	107.777	F2	C1	Br4	108.132
F2	C1	Br5	108.132	Cl3	C1	Br4	110.781
Cl3	C1	Br5	110.781	Br4	C1	Br5	111.103

All results from a given calculation for CBr₂ClF (dibromochlorofluoromethane)

using model chemistry: M06-2X/6-31G

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	-0.377
2	F	-0.248
3	Cl	0.177
4	Br	0.224
5	Br	0.224

	x	y	z	Total
	0.456	-0.817	0.000	0.935
CHELPG
AIM
ESP

	x	y	z
x	4.679	1.491	0.000
y	1.491	6.459	0.000
z	0.000	0.000	8.365

<r²>	350.670
(<r²>)^1/2	18.726

All results from a given calculation for CBr2ClF (dibromochlorofluoromethane)

using model chemistry: M06-2X/6-31G

States and conformations

All results from a given calculation for CBr₂ClF (dibromochlorofluoromethane)