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	hartrees
Energy at 0K	-5641.426856
Energy at 298.15K	-5641.433956
HF Energy	-5641.426856
Nuclear repulsion energy	577.354899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3228	3068	1.60
2	A'	1245	1184	26.00
3	A'	767	729	136.39
4	A'	581	552	7.66
5	A'	287	273	0.09
6	A'	175	166	0.00
7	A"	1184	1125	40.55
8	A"	675	641	125.76
9	A"	207	197	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.232	0.603	0.000
H2	-1.165	1.159	0.000
Cl3	1.106	1.746	0.000
Br4	-0.232	-0.492	1.591
Br5	-0.232	-0.492	-1.591

	C1	H2	Cl3	Br4	Br5
C1		1.0857	1.7600	1.9315	1.9315
H2	1.0857		2.3464	2.4751	2.4751
Cl3	1.7600	2.3464		3.0549	3.0549
Br4	1.9315	2.4751	3.0549		3.1814
Br5	1.9315	2.4751	3.0549	3.1814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	108.766	H2	C1	Br4	106.861
H2	C1	Br5	106.861	Cl3	C1	Br4	111.611
Cl3	C1	Br5	111.611	Br4	C1	Br5	110.879

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

using model chemistry: PBE1PBE/6-31G*

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	-0.346
2	H	0.297
3	Cl	0.070
4	Br	-0.011
5	Br	-0.011

	x	y	z	Total
	-0.969	0.445	0.000	1.067
CHELPG
AIM
ESP

	x	y	z
x	6.202	1.425	0.000
y	1.425	7.769	0.000
z	0.000	0.000	9.517

<r²>	309.444
(<r²>)^1/2	17.591

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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