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	hartrees
Energy at 0K	-5647.300315
Energy at 298.15K	-5647.307385
HF Energy	-5647.300315
Nuclear repulsion energy	575.622258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3065	2.68
2	A'	1211	1165	19.98
3	A'	744	716	130.11
4	A'	573	551	7.29
5	A'	281	270	0.05
6	A'	165	159	0.00
7	A"	1167	1122	36.77
8	A"	663	638	126.79
9	A"	199	191	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.230	0.596	0.000
H2	-1.161	1.147	0.000
Cl3	1.098	1.751	0.000
Br4	-0.230	-0.493	1.600
Br5	-0.230	-0.493	-1.600

	C1	H2	Cl3	Br4	Br5
C1		1.0814	1.7602	1.9355	1.9355
H2	1.0814		2.3379	2.4731	2.4731
Cl3	1.7602	2.3379		3.0591	3.0591
Br4	1.9355	2.4731	3.0591		3.2010
Br5	1.9355	2.4731	3.0591	3.2010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	108.340	H2	C1	Br4	106.663
H2	C1	Br5	106.663	Cl3	C1	Br4	111.650
Cl3	C1	Br5	111.650	Br4	C1	Br5	111.566

All results from a given calculation for CHClBr₂ (Methane, dibromochloro-)

using model chemistry: B3PW91/cc-pVTZ

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	-0.103
2	H	0.163
3	Cl	-0.046
4	Br	-0.007
5	Br	-0.007

	x	y	z	Total
	-0.856	0.495	0.000	0.989
CHELPG
AIM
ESP

	x	y	z
x	7.069	1.503	0.000
y	1.503	8.891	0.000
z	0.000	0.000	10.951

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CHClBr2 (Methane, dibromochloro-)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for CHClBr₂ (Methane, dibromochloro-)