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	hartrees
Energy at 0K	-8221.350504
Energy at 298.15K	-8221.358991
HF Energy	-8221.350504
Nuclear repulsion energy	1130.499629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	757	757	119.41
2	A₁	338	338	0.06
3	A₁	213	213	0.16
4	E	681	681	114.59
4	E	681	681	114.65
5	E	219	219	0.18
5	E	219	219	0.18
6	E	142	142	0.01
6	E	142	142	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.300
Cl2	0.000	0.000	2.055
Br3	0.000	1.826	-0.350
Br4	1.581	-0.913	-0.350
Br5	-1.581	-0.913	-0.350

	C1	Cl2	Br3	Br4	Br5
C1		1.7545	1.9383	1.9383	1.9383
Cl2	1.7545		3.0195	3.0195	3.0195
Br3	1.9383	3.0195		3.1626	3.1626
Br4	1.9383	3.0195	3.1626		3.1626
Br5	1.9383	3.0195	3.1626	3.1626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Br3	109.603	Cl2	C1	Br4	109.603
Cl2	C1	Br5	109.603	Br3	C1	Br4	109.339
Br3	C1	Br5	109.339	Br4	C1	Br5	109.339

All results from a given calculation for CBr₃Cl (tribromochloromethane)

using model chemistry: mPW1PW91/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	0.031
2	Cl	-0.010
3	Br	-0.007
4	Br	-0.007
5	Br	-0.007

	x	y	z	Total
	0.000	0.000	-0.022	0.022
CHELPG
AIM
ESP

	x	y	z
x	12.685	0.000	0.000
y	0.000	12.684	0.001
z	0.000	0.001	11.340

<r²>	479.600
(<r²>)^1/2	21.900

All results from a given calculation for CBr3Cl (tribromochloromethane)

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

All results from a given calculation for CBr₃Cl (tribromochloromethane)