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	hartrees
Energy at 0K	-3631.597803
Energy at 298.15K	-3631.601266
HF Energy	-3631.597803
Nuclear repulsion energy	518.767606

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'	1017	1011	168.54	2.27	0.67	0.80
2	A'	730	725	264.45	5.77	0.67	0.80
3	A'	483	480	1.50	14.58	0.01	0.02
4	A'	322	320	0.54	2.45	0.63	0.78
5	A'	289	287	0.83	6.74	0.16	0.28
6	A'	207	206	0.24	2.81	0.54	0.70
7	A"	770	766	244.48	3.23	0.75	0.86
8	A"	374	371	0.46	2.54	0.75	0.86
9	A"	194	193	0.06	2.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.536	0.134	0.000
Br2	-1.420	0.325	0.000
F3	1.081	1.378	0.000
Cl4	1.081	-0.723	1.469
Cl5	1.081	-0.723	-1.469

	C1	Br2	F3	Cl4	Cl5
C1		1.9660	1.3585	1.7860	1.7860
Br2	1.9660		2.7143	3.0845	3.0845
F3	1.3585	2.7143		2.5641	2.5641
Cl4	1.7860	3.0845	2.5641		2.9386
Cl5	1.7860	3.0845	2.5641	2.9386

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	108.070	Br2	C1	Cl4	110.496
Br2	C1	Cl5	110.496	F3	C1	Cl4	108.494
F3	C1	Cl5	108.494	Cl4	C1	Cl5	110.705

All results from a given calculation for CBrCl₂F (bromodichlorofluoromethane)

using model chemistry: PBEPBEultrafine/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	-0.412
2	Br	0.390
3	F	-0.233
4	Cl	0.127
5	Cl	0.127

	x	y	z	Total
	-0.189	-0.323	0.000	0.374
CHELPG
AIM
ESP

	x	y	z
x	10.967	-1.117	0.000
y	-1.117	8.364	0.000
z	0.000	0.000	10.284

<r²>	268.011
(<r²>)^1/2	16.371

All results from a given calculation for CBrCl2F (bromodichlorofluoromethane)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for CBrCl₂F (bromodichlorofluoromethane)