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	hartrees
Energy at 0K	-3989.506704
Energy at 298.15K	-3989.510007
HF Energy	-3988.730888
Nuclear repulsion energy	614.053250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	758	734	114.08
2	A₁	430	417	0.07
3	A₁	255	247	0.02
4	E	802	777	112.46
4	E	802	777	112.45
5	E	303	294	0.07
5	E	303	294	0.07
6	E	198	192	0.01
6	E	198	192	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.414
Br2	0.000	0.000	1.540
Cl3	0.000	1.684	-1.008
Cl4	1.459	-0.842	-1.008
Cl5	-1.459	-0.842	-1.008

	C1	Br2	Cl3	Cl4	Cl5
C1		1.9535	1.7862	1.7862	1.7862
Br2	1.9535		3.0546	3.0546	3.0546
Cl3	1.7862	3.0546		2.9172	2.9172
Cl4	1.7862	3.0546	2.9172		2.9172
Cl5	1.7862	3.0546	2.9172	2.9172

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	109.449	Br2	C1	Cl4	109.449
Br2	C1	Cl5	109.449	Cl3	C1	Cl4	109.493
Cl3	C1	Cl5	109.493	Cl4	C1	Cl5	109.493

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

using model chemistry: QCISD/aug-cc-pVDZ

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

using model chemistry: QCISD/aug-cc-pVDZ

States and conformations

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