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	hartrees
Energy at 0K	-3973.592303
Energy at 298.15K	-3973.595342
HF Energy	-3973.592303
Nuclear repulsion energy	601.233433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	719	689	160.30
2	A₁	390	374	0.14
3	A₁	239	229	0.60
4	E	725	695	157.07
4	E	724	694	157.33
5	E	277	266	0.26
5	E	277	266	0.26
6	E	181	174	0.00
6	E	181	174	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.383
Br2	0.000	0.000	1.569
Cl3	0.000	1.724	-1.032
Cl4	1.493	-0.862	-1.032
Cl5	-1.493	-0.862	-1.032

	C1	Br2	Cl3	Cl4	Cl5
C1		1.9520	1.8418	1.8418	1.8418
Br2	1.9520		3.1206	3.1206	3.1206
Cl3	1.8418	3.1206		2.9852	2.9852
Cl4	1.8418	3.1206	2.9852		2.9852
Cl5	1.8418	3.1206	2.9852	2.9852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	110.647	Br2	C1	Cl4	110.647
Br2	C1	Cl5	110.647	Cl3	C1	Cl4	108.270
Cl3	C1	Cl5	108.270	Cl4	C1	Cl5	108.270

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

using model chemistry: M06-2X/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	-0.852
2	Br	0.303
3	Cl	0.183
4	Cl	0.183
5	Cl	0.183

	x	y	z	Total
	0.000	0.000	1.039	1.039
CHELPG
AIM
ESP

	x	y	z
x	6.955	0.000	0.000
y	0.000	6.960	0.002
z	0.000	0.002	8.133

<r²>	331.846
(<r²>)^1/2	18.217

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

using model chemistry: M06-2X/3-21G

States and conformations

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