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	hartrees
Energy at 0K	-3614.943131
Energy at 298.15K	-3614.946417
HF Energy	-3614.943131
Nuclear repulsion energy	504.852308

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'	1145	1105	174.35	0.79	0.73	0.84
2	A'	739	713	293.16	3.64	0.36	0.53
3	A'	422	407	7.97	14.26	0.02	0.04
4	A'	309	298	0.20	6.11	0.69	0.82
5	A'	273	264	0.18	10.54	0.31	0.47
6	A'	198	191	0.25	6.42	0.69	0.82
7	A"	692	668	288.47	5.29	0.75	0.86
8	A"	338	327	1.16	7.70	0.75	0.86
9	A"	186	180	0.00	6.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.517	0.176	0.000
Br2	-1.448	0.350	0.000
F3	1.107	1.400	0.000
Cl4	1.107	-0.762	1.522
Cl5	1.107	-0.762	-1.522

	C1	Br2	F3	Cl4	Cl5
C1		1.9728	1.3585	1.8829	1.8829
Br2	1.9728		2.7622	3.1751	3.1751
F3	1.3585	2.7622		2.6441	2.6441
Cl4	1.8829	3.1751	2.6441		3.0444
Cl5	1.8829	3.1751	2.6441	3.0444

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	110.676	Br2	C1	Cl4	110.848
Br2	C1	Cl5	110.848	F3	C1	Cl4	108.235
F3	C1	Cl5	108.235	Cl4	C1	Cl5	107.891

All results from a given calculation for CBrCl₂F (bromodichlorofluoromethane)

using model chemistry: B3LYPultrafine/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	-0.253
2	Br	0.244
3	F	-0.201
4	Cl	0.105
5	Cl	0.105

	x	y	z	Total
	-1.101	0.335	0.000	1.151
CHELPG
AIM
ESP

	x	y	z
x	7.311	-1.525	0.000
y	-1.525	4.164	0.000
z	0.000	0.000	6.916

<r²>	282.186
(<r²>)^1/2	16.798

All results from a given calculation for CBrCl2F (bromodichlorofluoromethane)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for CBrCl₂F (bromodichlorofluoromethane)