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	hartrees
Energy at 0K	-8220.862192
Energy at 298.15K	-8220.870568
HF Energy	-8220.862192
Nuclear repulsion energy	1118.180751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	713	686	124.53
2	A₁	324	312	0.05
3	A₁	207	199	0.31
4	E	639	615	121.18
4	E	639	615	121.06
5	E	213	205	0.45
5	E	213	205	0.45
6	E	139	134	0.02
6	E	139	134	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.305
Cl2	0.000	0.000	2.074
Br3	0.000	1.847	-0.353
Br4	1.599	-0.923	-0.353
Br5	-1.599	-0.923	-0.353

	C1	Cl2	Br3	Br4	Br5
C1		1.7686	1.9608	1.9608	1.9608
Cl2	1.7686		3.0499	3.0499	3.0499
Br3	1.9608	3.0499		3.1989	3.1989
Br4	1.9608	3.0499	3.1989		3.1989
Br5	1.9608	3.0499	3.1989	3.1989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Br3	109.624	Cl2	C1	Br4	109.624
Cl2	C1	Br5	109.624	Br3	C1	Br4	109.318
Br3	C1	Br5	109.318	Br4	C1	Br5	109.318

All results from a given calculation for CBr₃Cl (tribromochloromethane)

using model chemistry: B3LYP/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	0.030
2	Cl	-0.016
3	Br	-0.005
4	Br	-0.005
5	Br	-0.005

	x	y	z	Total
	0.000	0.000	-0.007	0.007
CHELPG
AIM
ESP

	x	y	z
x	12.990	0.000	0.000
y	0.000	12.988	0.001
z	0.000	0.001	11.534

<r²>	489.649
(<r²>)^1/2	22.128

All results from a given calculation for CBr3Cl (tribromochloromethane)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for CBr₃Cl (tribromochloromethane)