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	hartrees
Energy at 0K	-3614.903966
Energy at 298.15K	-3614.907407
HF Energy	-3614.903966
Nuclear repulsion energy	510.165923

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'	1158	1158	172.30	0.98	0.62	0.76
2	A'	792	792	272.25	4.38	0.50	0.67
3	A'	449	449	6.57	13.52	0.02	0.04
4	A'	322	322	0.41	5.68	0.71	0.83
5	A'	289	289	0.35	9.20	0.33	0.50
6	A'	209	209	0.33	5.95	0.69	0.82
7	A"	756	756	272.82	5.93	0.75	0.86
8	A"	356	356	0.05	6.79	0.75	0.86
9	A"	195	195	0.02	5.74	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.513	0.170	0.000
Br2	-1.434	0.341	0.000
F3	1.096	1.397	0.000
Cl4	1.096	-0.750	1.503
Cl5	1.096	-0.750	-1.503

	C1	Br2	F3	Cl4	Cl5
C1		1.9549	1.3586	1.8558	1.8558
Br2	1.9549		2.7415	3.1384	3.1384
F3	1.3586	2.7415		2.6210	2.6210
Cl4	1.8558	3.1384	2.6210		3.0055
Cl5	1.8558	3.1384	2.6210	3.0055

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	110.369	Br2	C1	Cl4	110.862
Br2	C1	Cl5	110.862	F3	C1	Cl4	108.255
F3	C1	Cl5	108.255	Cl4	C1	Cl5	108.141

All results from a given calculation for CBrCl₂F (bromodichlorofluoromethane)

using model chemistry: wB97X-D/3-21G

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	-0.306
2	Br	0.258
3	F	-0.217
4	Cl	0.132
5	Cl	0.132

	x	y	z	Total
	-1.065	0.168	0.000	1.079
CHELPG
AIM
ESP

	x	y	z
x	7.008	-1.411	0.000
y	-1.411	4.030	0.000
z	0.000	0.000	6.590

<r²>	276.878
(<r²>)^1/2	16.640

All results from a given calculation for CBrCl2F (bromodichlorofluoromethane)

using model chemistry: wB97X-D/3-21G

States and conformations

All results from a given calculation for CBrCl₂F (bromodichlorofluoromethane)