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	hartrees
Energy at 0K	-3631.733344
Energy at 298.15K	-3631.736794
HF Energy	-3631.733344
Nuclear repulsion energy	520.167940

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'	1029	1017	168.04	2.31	0.57	0.73
2	A'	724	716	259.93	5.78	0.60	0.75
3	A'	483	477	1.66	14.68	0.01	0.02
4	A'	321	318	0.64	2.26	0.68	0.81
5	A'	288	285	0.86	7.01	0.14	0.25
6	A'	205	202	0.25	2.69	0.51	0.67
7	A"	762	753	239.88	2.79	0.75	0.86
8	A"	375	371	0.68	2.45	0.75	0.86
9	A"	191	189	0.06	1.95	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.538	0.135	0.000
Br2	-1.418	0.325	0.000
F3	1.079	1.371	0.000
Cl4	1.079	-0.722	1.464
Cl5	1.079	-0.722	-1.464

	C1	Br2	F3	Cl4	Cl5
C1		1.9654	1.3492	1.7803	1.7803
Br2	1.9654		2.7070	3.0779	3.0779
F3	1.3492	2.7070		2.5541	2.5541
Cl4	1.7803	3.0779	2.5541		2.9278
Cl5	1.7803	3.0779	2.5541	2.9278

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	108.065	Br2	C1	Cl4	110.415
Br2	C1	Cl5	110.415	F3	C1	Cl4	108.620
F3	C1	Cl5	108.620	Cl4	C1	Cl5	110.630

All results from a given calculation for CBrCl₂F (bromodichlorofluoromethane)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	0.344
2	Br	0.094
3	F	-0.268
4	Cl	-0.085
5	Cl	-0.085

	x	y	z	Total
	-0.160	-0.299	0.000	0.339
CHELPG
AIM
ESP

	x	y	z
x	11.195	-1.122	0.000
y	-1.122	8.635	0.000
z	0.000	0.000	10.546

<r²>	266.751
(<r²>)^1/2	16.333

All results from a given calculation for CBrCl2F (bromodichlorofluoromethane)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CBrCl₂F (bromodichlorofluoromethane)