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	hartrees
Energy at 0K	-3593.785745
Energy at 298.15K	-3593.788871
HF Energy	-3593.785745
Nuclear repulsion energy	500.447178

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'	1279	1279	141.46	0.79	0.72	0.84
2	A'	788	788	257.69	2.96	0.20	0.33
3	A'	471	471	11.34	10.34	0.01	0.02
4	A'	327	327	0.52	3.83	0.72	0.84
5	A'	274	274	1.47	7.14	0.31	0.47
6	A'	193	193	1.10	4.02	0.73	0.84
7	A"	744	744	244.03	3.56	0.75	0.86
8	A"	354	354	1.05	4.97	0.75	0.86
9	A"	185	185	0.10	4.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.509	0.201	0.000
Br2	-1.456	0.342	0.000
F3	1.114	1.426	0.000
Cl4	1.114	-0.765	1.543
Cl5	1.114	-0.765	-1.543

	C1	Br2	F3	Cl4	Cl5
C1		1.9699	1.3659	1.9183	1.9183
Br2	1.9699		2.7891	3.1952	3.1952
F3	1.3659	2.7891		2.6799	2.6799
Cl4	1.9183	3.1952	2.6799		3.0853
Cl5	1.9183	3.1952	2.6799	3.0853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	112.188	Br2	C1	Cl4	110.514
Br2	C1	Cl5	110.514	F3	C1	Cl4	108.193
F3	C1	Cl5	108.193	Cl4	C1	Cl5	107.060

All results from a given calculation for CBrCl₂F (bromodichlorofluoromethane)

using model chemistry: B97D3/STO-3G

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	0.145
2	Br	0.099
3	F	0.017
4	Cl	-0.130
5	Cl	-0.130

	x	y	z	Total
	-0.949	1.853	0.000	2.082
CHELPG
AIM
ESP

	x	y	z
x	4.685	-1.066	0.000
y	-1.066	2.415	0.000
z	0.000	0.000	4.308

<r²>	283.844
(<r²>)^1/2	16.848

All results from a given calculation for CBrCl2F (bromodichlorofluoromethane)

using model chemistry: B97D3/STO-3G

States and conformations

All results from a given calculation for CBrCl₂F (bromodichlorofluoromethane)