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	hartrees
Energy at 0K	-3973.168083
Energy at 298.15K	-3973.171068
HF Energy	-3973.168083
Nuclear repulsion energy	609.811156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	677	646	184.50
2	A₁	400	381	0.23
3	A₁	242	230	0.02
4	E	659	628	194.93
4	E	659	628	194.95
5	E	283	270	0.37
5	E	283	270	0.37
6	E	184	175	0.01
6	E	184	175	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.411
Br2	0.000	0.000	1.543
Cl3	0.000	1.704	-1.010
Cl4	1.475	-0.852	-1.010
Cl5	-1.475	-0.852	-1.010

	C1	Br2	Cl3	Cl4	Cl5
C1		1.9532	1.8061	1.8061	1.8061
Br2	1.9532		3.0690	3.0690	3.0690
Cl3	1.8061	3.0690		2.9508	2.9508
Cl4	1.8061	3.0690	2.9508		2.9508
Cl5	1.8061	3.0690	2.9508	2.9508

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	109.389	Br2	C1	Cl4	109.389
Br2	C1	Cl5	109.389	Cl3	C1	Cl4	109.553
Cl3	C1	Cl5	109.553	Cl4	C1	Cl5	109.553

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

using model chemistry: PBEPBE/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	-0.485
2	Br	0.117
3	Cl	0.123
4	Cl	0.123
5	Cl	0.123

	x	y	z	Total
	0.000	0.000	0.556	0.556
CHELPG
AIM
ESP

	x	y	z
x	8.074	0.000	0.000
y	0.000	8.074	-0.000
z	0.000	-0.000	8.873

<r²>	322.048
(<r²>)^1/2	17.946

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

using model chemistry: PBEPBE/3-21G*

States and conformations

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