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	hartrees
Energy at 0K	-3632.368013
Energy at 298.15K	-3632.371611
HF Energy	-3632.368013
Nuclear repulsion energy	523.034464

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'	1080	1042	167.67	2.79	0.54	0.71
2	A'	780	752	251.90	7.12	0.67	0.80
3	A'	503	485	1.37	13.74	0.01	0.02
4	A'	336	324	0.20	2.13	0.68	0.81
5	A'	303	292	0.37	6.23	0.16	0.28
6	A'	216	209	0.14	2.49	0.54	0.70
7	A"	821	792	233.17	3.74	0.75	0.86
8	A"	390	376	0.07	2.28	0.75	0.86
9	A"	202	195	0.04	1.91	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.531	0.134	0.000
Br2	-1.408	0.323	0.000
F3	1.072	1.365	0.000
Cl4	1.072	-0.718	1.458
Cl5	1.072	-0.718	-1.458

	C1	Br2	F3	Cl4	Cl5
C1		1.9488	1.3446	1.7732	1.7732
Br2	1.9488		2.6903	3.0601	3.0601
F3	1.3446	2.6903		2.5424	2.5424
Cl4	1.7732	3.0601	2.5424		2.9161
Cl5	1.7732	3.0601	2.5424	2.9161

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	108.145	Br2	C1	Cl4	110.511
Br2	C1	Cl5	110.511	F3	C1	Cl4	108.483
F3	C1	Cl5	108.483	Cl4	C1	Cl5	110.625

All results from a given calculation for CBrCl₂F (bromodichlorofluoromethane)

using model chemistry: B3PW91/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	-0.437
2	Br	0.429
3	F	-0.262
4	Cl	0.135
5	Cl	0.135

	x	y	z	Total
	-0.221	-0.340	0.000	0.406
CHELPG
AIM
ESP

	x	y	z
x	10.426	-1.059	0.000
y	-1.059	7.983	0.000
z	0.000	0.000	9.795

<r²>	264.040
(<r²>)^1/2	16.249

All results from a given calculation for CBrCl2F (bromodichlorofluoromethane)

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CBrCl₂F (bromodichlorofluoromethane)