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	hartrees
Energy at 0K	-3529.881496
Energy at 298.15K
HF Energy	-3529.881496
Nuclear repulsion energy	396.841671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3356	3356	1.10
2	A'	1324	1324	43.77
3	A'	811	811	121.43
4	A'	655	655	13.22
5	A'	357	357	0.24
6	A'	241	241	0.08
7	A"	1364	1364	24.57
8	A"	859	859	131.47
9	A"	233	233	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.666	-0.139	0.000
H2	-1.562	0.445	0.000
Br3	0.806	1.108	0.000
Cl4	-0.666	-1.129	1.450
Cl5	-0.666	-1.129	-1.450

	C1	H2	Br3	Cl4	Cl5
C1		1.0694	1.9288	1.7562	1.7562
H2	1.0694		2.4588	2.3204	2.3204
Br3	1.9288	2.4588		3.0455	3.0455
Cl4	1.7562	2.3204	3.0455		2.9001
Cl5	1.7562	2.3204	3.0455	2.9001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.645	H2	C1	Cl4	107.935
H2	C1	Cl5	107.935	Br3	C1	Cl4	111.388
Br3	C1	Cl5	111.388	Cl4	C1	Cl5	111.314

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

using model chemistry: ROHF/Def2TZVPP

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	0.062
2	H	0.118
3	Br	-0.052
4	Cl	-0.064
5	Cl	-0.064

	x	y	z	Total
	-0.964	0.632	0.000	1.152
CHELPG
AIM
ESP

<r²>	231.931
(<r²>)^1/2	15.229

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

using model chemistry: ROHF/Def2TZVPP

States and conformations

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