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	hartrees
Energy at 0K	-3631.809456
Energy at 298.15K	-3631.813093
HF Energy	-3631.809456
Nuclear repulsion energy	524.352726

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'	1125	1079	217.61	0.91	0.75	0.86
2	A'	794	762	293.37	6.32	0.69	0.82
3	A'	510	490	2.50	7.79	0.01	0.03
4	A'	342	328	0.11	4.14	0.70	0.82
5	A'	307	294	0.30	7.13	0.27	0.42
6	A'	218	209	0.11	4.30	0.63	0.78
7	A"	833	800	270.25	3.01	0.75	0.86
8	A"	400	384	0.07	3.94	0.75	0.86
9	A"	203	195	0.04	3.61	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.532	0.135	0.000
Br2	-1.405	0.328	0.000
F3	1.069	1.352	0.000
Cl4	1.069	-0.719	1.457
Cl5	1.069	-0.719	-1.457

	C1	Br2	F3	Cl4	Cl5
C1		1.9461	1.3302	1.7716	1.7716
Br2	1.9461		2.6772	3.0553	3.0553
F3	1.3302	2.6772		2.5315	2.5315
Cl4	1.7716	3.0553	2.5315		2.9132
Cl5	1.7716	3.0553	2.5315	2.9132

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	108.127	Br2	C1	Cl4	110.450
Br2	C1	Cl5	110.450	F3	C1	Cl4	108.565
F3	C1	Cl5	108.565	Cl4	C1	Cl5	110.606

All results from a given calculation for CBrCl₂F (bromodichlorofluoromethane)

using model chemistry: PBE1PBE/TZVP

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	0.067
2	Br	-0.004
3	F	-0.083
4	Cl	0.010
5	Cl	0.010

	x	y	z	Total
	-0.297	-0.362	0.000	0.468
CHELPG
AIM
ESP

	x	y	z
x	8.564	-1.150	0.000
y	-1.150	5.837	0.000
z	0.000	0.000	7.823

<r²>	263.093
(<r²>)^1/2	16.220

All results from a given calculation for CBrCl2F (bromodichlorofluoromethane)

using model chemistry: PBE1PBE/TZVP

States and conformations

All results from a given calculation for CBrCl₂F (bromodichlorofluoromethane)