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	hartrees
Energy at 0K	-3592.324018
Energy at 298.15K	-3592.327304
HF Energy	-3592.324018
Nuclear repulsion energy	506.870849

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'	1306	1156	143.02	0.68	0.63	0.77
2	A'	851	753	244.28	3.65	0.27	0.43
3	A'	503	445	10.65	9.41	0.01	0.02
4	A'	339	300	0.59	3.41	0.74	0.85
5	A'	289	256	1.91	5.97	0.33	0.50
6	A'	202	178	1.24	3.70	0.72	0.84
7	A"	830	734	231.54	4.93	0.75	0.86
8	A"	373	330	0.01	4.29	0.75	0.86
9	A"	192	170	0.21	3.76	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.506	0.193	0.000
Br2	-1.440	0.335	0.000
F3	1.101	1.415	0.000
Cl4	1.101	-0.753	1.518
Cl5	1.101	-0.753	-1.518

	C1	Br2	F3	Cl4	Cl5
C1		1.9504	1.3601	1.8851	1.8851
Br2	1.9504		2.7610	3.1533	3.1533
F3	1.3601	2.7610		2.6472	2.6472
Cl4	1.8851	3.1533	2.6472		3.0359
Cl5	1.8851	3.1533	2.6472	3.0359

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	111.787	Br2	C1	Cl4	110.586
Br2	C1	Cl5	110.586	F3	C1	Cl4	108.230
F3	C1	Cl5	108.230	Cl4	C1	Cl5	107.267

All results from a given calculation for CBrCl₂F (bromodichlorofluoromethane)

using model chemistry: B3PW91/STO-3G

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	0.134
2	Br	0.097
3	F	0.001
4	Cl	-0.115
5	Cl	-0.115

	x	y	z	Total
	-0.856	1.609	0.000	1.823
CHELPG
AIM
ESP

	x	y	z
x	4.328	-0.963	0.000
y	-0.963	2.251	0.000
z	0.000	0.000	3.961

<r²>	277.375
(<r²>)^1/2	16.655

All results from a given calculation for CBrCl2F (bromodichlorofluoromethane)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for CBrCl₂F (bromodichlorofluoromethane)