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	hartrees
Energy at 0K	-5646.146561
Energy at 298.15K	-5646.153512
HF Energy	-5646.146561
Nuclear repulsion energy	568.677918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	3087	1.30
2	A'	1142	1136	20.32
3	A'	701	697	156.72
4	A'	546	543	12.27
5	A'	270	269	0.09
6	A'	159	158	0.03
7	A"	1099	1093	37.30
8	A"	607	603	158.39
9	A"	193	192	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	-0.232	0.602	0.000
H2	-1.180	1.163	0.000
Cl3	1.109	1.773	0.000
Br4	-0.232	-0.499	1.620
Br5	-0.232	-0.499	-1.620

	C1	H2	Cl3	Br4	Br5
C1		1.1014	1.7809	1.9587	1.9587
H2	1.1014		2.3687	2.5070	2.5070
Cl3	1.7809	2.3687		3.0963	3.0963
Br4	1.9587	2.5070	3.0963		3.2402
Br5	1.9587	2.5070	3.0963	3.2402

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	108.218	H2	C1	Br4	106.643
H2	C1	Br5	106.643	Cl3	C1	Br4	111.700
Cl3	C1	Br5	111.700	Br4	C1	Br5	111.615

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.256
2	H	0.164
3	Cl	0.018
4	Br	0.037
5	Br	0.037

	x	y	z	Total
	-0.854	0.445	0.000	0.963
CHELPG
AIM
ESP

	x	y	z
x	5.743	1.615	0.000
y	1.615	7.714	0.000
z	0.000	0.000	9.810

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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