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	hartrees
Energy at 0K	-3632.673451
Energy at 298.15K	-3632.676993
HF Energy	-3632.673451
Nuclear repulsion energy	521.072222

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'	1090	1054	184.92	1.33	0.59	0.74
2	A'	754	729	267.34	6.13	0.63	0.77
3	A'	493	476	1.84	10.34	0.01	0.02
4	A'	331	320	0.38	3.28	0.71	0.83
5	A'	296	286	0.54	7.05	0.21	0.35
6	A'	212	205	0.16	3.57	0.59	0.74
7	A"	791	765	245.91	2.64	0.75	0.86
8	A"	387	374	0.45	3.30	0.75	0.86
9	A"	198	192	0.04	2.85	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.538	0.134	0.000
Br2	-1.416	0.331	0.000
F3	1.077	1.357	0.000
Cl4	1.077	-0.724	1.463
Cl5	1.077	-0.724	-1.463

	C1	Br2	F3	Cl4	Cl5
C1		1.9638	1.3366	1.7793	1.7793
Br2	1.9638		2.6957	3.0770	3.0770
F3	1.3366	2.6957		2.5433	2.5433
Cl4	1.7793	3.0770	2.5433		2.9257
Cl5	1.7793	3.0770	2.5433	2.9257

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	108.022	Br2	C1	Cl4	110.484
Br2	C1	Cl5	110.484	F3	C1	Cl4	108.585
F3	C1	Cl5	108.585	Cl4	C1	Cl5	110.601

All results from a given calculation for CBrCl₂F (bromodichlorofluoromethane)

using model chemistry: B3LYP/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	0.201
2	Br	0.004
3	F	-0.121
4	Cl	-0.042
5	Cl	-0.042

	x	y	z	Total
	-0.166	-0.277	0.000	0.323
CHELPG
AIM
ESP

	x	y	z
x	9.270	-1.201	0.000
y	-1.201	6.524	0.000
z	0.000	0.000	8.605

<r²>	266.064
(<r²>)^1/2	16.311

All results from a given calculation for CBrCl2F (bromodichlorofluoromethane)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for CBrCl₂F (bromodichlorofluoromethane)