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	hartrees
Energy at 0K	-3272.444839
Energy at 298.15K	-3272.448863
HF Energy	-3272.444839
Nuclear repulsion energy	442.266413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1127	1081	305.17
2	A'	863	828	406.26
3	A'	659	632	13.12
4	A'	445	427	0.35
5	A'	339	325	0.49
6	A'	215	206	0.07
7	A"	1199	1151	205.35
8	A"	412	396	0.15
9	A"	296	284	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.038	0.679	0.000
Br2	0.546	-1.192	0.000
Cl3	-1.714	0.874	0.000
F4	0.546	1.266	1.072
F5	0.546	1.266	-1.072

	C1	Br2	Cl3	F4	F5
C1		1.9383	1.7624	1.3238	1.3238
Br2	1.9383		3.0616	2.6812	2.6812
Cl3	1.7624	3.0616		2.5316	2.5316
F4	1.3238	2.6812	2.5316		2.1447
F5	1.3238	2.6812	2.5316	2.1447

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	111.558	Br2	C1	F4	109.101
Br2	C1	F5	109.101	Cl3	C1	F4	109.406
Cl3	C1	F5	109.406	F4	C1	F5	108.204

All results from a given calculation for CBrClF₂ (Methane, bromochlorodifluoro-)

using model chemistry: mPW1PW91/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	0.335
2	Br	-0.035
3	Cl	-0.070
4	F	-0.115
5	F	-0.115

	x	y	z	Total
	-0.189	-0.266	0.000	0.327
CHELPG
AIM
ESP

	x	y	z
x	6.903	-1.248	0.000
y	-1.248	7.208	0.000
z	0.000	0.000	4.798

<r²>	209.114
(<r²>)^1/2	14.461

All results from a given calculation for CBrClF2 (Methane, bromochlorodifluoro-)

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

All results from a given calculation for CBrClF₂ (Methane, bromochlorodifluoro-)