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	hartrees
Energy at 0K	-5745.321780
Energy at 298.15K
HF Energy	-5745.321780
Nuclear repulsion energy	724.257420

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'	1016	1010	159.74	2.80	0.57	0.72
2	A'	747	743	231.42	4.49	0.64	0.78
3	A'	447	445	0.67	11.94	0.02	0.03
4	A'	327	325	0.47	2.86	0.41	0.59
5	A'	258	256	0.64	7.65	0.12	0.22
6	A'	154	153	0.11	2.51	0.57	0.73
7	A"	693	689	244.46	5.86	0.75	0.86
8	A"	293	291	0.97	2.57	0.75	0.86
9	A"	188	186	0.18	2.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.133	0.518	0.000
F2	-1.270	1.261	0.000
Cl3	1.267	1.621	0.000
Br4	-0.133	-0.600	1.613
Br5	-0.133	-0.600	-1.613

	C1	F2	Cl3	Br4	Br5
C1		1.3579	1.7827	1.9631	1.9631
F2	1.3579		2.5624	2.7129	2.7129
Cl3	1.7827	2.5624		3.0820	3.0820
Br4	1.9631	2.7129	3.0820		3.2265
Br5	1.9631	2.7129	3.0820	3.2265

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Cl3	108.598	F2	C1	Br4	108.170
F2	C1	Br5	108.170	Cl3	C1	Br4	110.641
Cl3	C1	Br5	110.641	Br4	C1	Br5	110.532

All results from a given calculation for CBr₂ClF (dibromochlorofluoromethane)

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	-0.567
2	F	-0.233
3	Cl	0.092
4	Br	0.354
5	Br	0.354

	x	y	z	Total
	0.308	-0.254	0.000	0.399
CHELPG
AIM
ESP

	x	y	z
x	9.381	1.215	0.000
y	1.215	10.849	0.000
z	0.000	0.000	12.777

<r²>	348.000
(<r²>)^1/2	18.655

All results from a given calculation for CBr2ClF (dibromochlorofluoromethane)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for CBr₂ClF (dibromochlorofluoromethane)