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	hartrees
Energy at 0K	-5620.572513
Energy at 298.15K	-5620.579563
HF Energy	-5620.572513
Nuclear repulsion energy	575.036913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3071	1.21
2	A'	1242	1191	16.81
3	A'	697	669	137.54
4	A'	581	557	2.86
5	A'	278	267	0.09
6	A'	166	159	0.00
7	A"	1195	1147	28.88
8	A"	685	657	113.46
9	A"	200	192	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-0.240	0.608	0.000
H2	-1.157	1.190	0.000
Cl3	1.142	1.742	0.000
Br4	-0.240	-0.492	1.593
Br5	-0.240	-0.492	-1.593

	C1	H2	Cl3	Br4	Br5
C1		1.0862	1.7880	1.9358	1.9358
H2	1.0862		2.3644	2.4916	2.4916
Cl3	1.7880	2.3644		3.0723	3.0723
Br4	1.9358	2.4916	3.0723		3.1859
Br5	1.9358	2.4916	3.0723	3.1859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	108.203	H2	C1	Br4	107.738
H2	C1	Br5	107.738	Cl3	C1	Br4	111.127
Cl3	C1	Br5	111.127	Br4	C1	Br5	110.752

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

using model chemistry: B3PW91/3-21G*

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	-0.484
2	H	0.337
3	Cl	0.058
4	Br	0.045
5	Br	0.045

	x	y	z	Total
	-1.126	0.207	0.000	1.144
CHELPG
AIM
ESP

	x	y	z
x	5.676	1.497	0.000
y	1.497	7.235	0.000
z	0.000	0.000	8.927

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/3-21G*

States and conformations

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