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	hartrees
Energy at 0K	-8220.441128
Energy at 298.15K	-8220.449516
HF Energy	-8220.441128
Nuclear repulsion energy	1119.281612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	714	691	129.41
2	A₁	325	315	0.04
3	A₁	207	200	0.31
4	E	646	625	127.86
4	E	646	625	127.46
5	E	211	204	0.40
5	E	211	204	0.40
6	E	138	133	0.02
6	E	138	133	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.301
Cl2	0.000	0.000	2.080
Br3	0.000	1.843	-0.354
Br4	1.596	-0.922	-0.354
Br5	-1.596	-0.922	-0.354

	C1	Cl2	Br3	Br4	Br5
C1		1.7794	1.9561	1.9561	1.9561
Cl2	1.7794		3.0534	3.0534	3.0534
Br3	1.9561	3.0534		3.1925	3.1925
Br4	1.9561	3.0534	3.1925		3.1925
Br5	1.9561	3.0534	3.1925	3.1925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Br3	109.563	Cl2	C1	Br4	109.563
Cl2	C1	Br5	109.563	Br3	C1	Br4	109.379
Br3	C1	Br5	109.379	Br4	C1	Br5	109.379

All results from a given calculation for CBr₃Cl (tribromochloromethane)

using model chemistry: TPSSh/aug-cc-pVDZ

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	-1.411
2	Cl	0.196
3	Br	0.405
4	Br	0.405
5	Br	0.405

	x	y	z	Total
	0.000	0.000	-0.071	0.071
CHELPG
AIM
ESP

	x	y	z
x	14.122	0.000	0.000
y	0.000	14.123	0.001
z	0.000	0.001	12.748

<r²>	488.574
(<r²>)^1/2	22.104

All results from a given calculation for CBr3Cl (tribromochloromethane)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for CBr₃Cl (tribromochloromethane)