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	hartrees
Energy at 0K	-1372.987667
Energy at 298.15K
HF Energy	-1372.987667
Nuclear repulsion energy	319.086650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3357	3357	0.96
2	A'	1322	1322	46.39
3	A'	812	812	123.24
4	A'	657	657	12.36
5	A'	356	356	0.25
6	A'	240	240	0.12
7	A"	1361	1361	25.47
8	A"	857	857	133.09
9	A"	233	233	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.666	-0.134	0.000
H2	-1.562	0.450	0.000
Br3	0.806	1.106	0.000
Cl4	-0.666	-1.128	1.452
Cl5	-0.666	-1.128	-1.452

	C1	H2	Br3	Cl4	Cl5
C1		1.0690	1.9253	1.7596	1.7596
H2	1.0690		2.4571	2.3237	2.3237
Br3	1.9253	2.4571		3.0440	3.0440
Cl4	1.7596	2.3237	3.0440		2.9049
Cl5	1.7596	2.3237	3.0440	2.9049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.776	H2	C1	Cl4	107.968
H2	C1	Cl5	107.968	Br3	C1	Cl4	111.319
Br3	C1	Cl5	111.319	Cl4	C1	Cl5	111.270

All results from a given calculation for CHBrCl₂ (Methane, bromodichloro-)

using model chemistry: ROHF/cc-pVTZ-PP

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	0.028
2	H	0.174
3	Br	-0.018
4	Cl	-0.092
5	Cl	-0.092

	x	y	z	Total
	-0.917	0.717	0.000	1.164
CHELPG
AIM
ESP

<r²>	212.960
(<r²>)^1/2	14.593

All results from a given calculation for CHBrCl2 (Methane, bromodichloro-)

using model chemistry: ROHF/cc-pVTZ-PP

States and conformations

All results from a given calculation for CHBrCl₂ (Methane, bromodichloro-)