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	hartrees
Energy at 0K	-3973.638193
Energy at 298.15K	-3973.641149
HF Energy	-3973.638193
Nuclear repulsion energy	594.959718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	716	691	188.09
2	A₁	374	361	0.07
3	A₁	236	228	0.38
4	E	676	652	188.49
4	E	676	652	188.47
5	E	273	263	0.01
5	E	273	263	0.01
6	E	179	173	0.02
6	E	179	173	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.378
Br2	0.000	0.000	1.583
Cl3	0.000	1.745	-1.042
Cl4	1.511	-0.872	-1.042
Cl5	-1.511	-0.872	-1.042

	C1	Br2	Cl3	Cl4	Cl5
C1		1.9607	1.8667	1.8667	1.8667
Br2	1.9607		3.1517	3.1517	3.1517
Cl3	1.8667	3.1517		3.0218	3.0218
Cl4	1.8667	3.1517	3.0218		3.0218
Cl5	1.8667	3.1517	3.0218	3.0218

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	110.837	Br2	C1	Cl4	110.837
Br2	C1	Cl5	110.837	Cl3	C1	Cl4	108.071
Cl3	C1	Cl5	108.071	Cl4	C1	Cl5	108.071

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

using model chemistry: B3LYP/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	-0.774
2	Br	0.294
3	Cl	0.160
4	Cl	0.160
5	Cl	0.160

	x	y	z	Total
	0.000	0.000	1.163	1.163
CHELPG
AIM
ESP

<r²>	337.771
(<r²>)^1/2	18.379

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

using model chemistry: B3LYP/3-21G

States and conformations

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