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	hartrees
Energy at 0K	-3989.502368
Energy at 298.15K	-3989.505622
HF Energy	-3989.502368
Nuclear repulsion energy	618.773225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	791	752	178.29
2	A'	729	692	175.66
3	A'	436	414	0.50
4	A'	305	290	0.02
5	A'	254	242	0.18
6	A'	197	188	0.00
7	A"	791	752	178.26
8	A"	305	290	0.02
9	A"	198	188	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.421	-0.000	0.000
Br2	-1.527	-0.000	0.000
Cl3	0.998	1.673	0.000
Cl4	0.998	-0.836	1.449
Cl5	0.998	-0.836	-1.449

	C1	Br2	Cl3	Cl4	Cl5
C1		1.9479	1.7696	1.7696	1.7696
Br2	1.9479		3.0288	3.0288	3.0288
Cl3	1.7696	3.0288		2.8973	2.8973
Cl4	1.7696	3.0288	2.8973		2.8976
Cl5	1.7696	3.0288	2.8973	2.8976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	109.031	Br2	C1	Cl4	109.031
Br2	C1	Cl5	109.031	Cl3	C1	Cl4	109.903
Cl3	C1	Cl5	109.903	Cl4	C1	Cl5	109.917

All results from a given calculation for CBrCl₃ (Methane, bromotrichloro-)

using model chemistry: PBE1PBE/6-31G*

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	-0.387
2	Br	0.038
3	Cl	0.116
4	Cl	0.116
5	Cl	0.116

	x	y	z	Total
	-0.174	-0.000	0.000	0.174
CHELPG
AIM
ESP

<r²>	313.733
(<r²>)^1/2	17.713

All results from a given calculation for CBrCl3 (Methane, bromotrichloro-)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for CBrCl₃ (Methane, bromotrichloro-)