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	hartrees
Energy at 0K	-3529.749622
Energy at 298.15K	-3529.753783
HF Energy	-3529.749622
Nuclear repulsion energy	381.179331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3129	0.17
2	A'	1159	1143	30.16
3	A'	636	627	167.47
4	A'	559	551	34.12
5	A'	305	301	0.37
6	A'	205	202	0.01
7	A"	1195	1178	17.04
8	A"	658	649	204.64
9	A"	202	199	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.692	-0.125	0.000
H2	-1.610	0.466	0.000
Br3	0.837	1.142	0.000
Cl4	-0.692	-1.167	1.527
Cl5	-0.692	-1.167	-1.527

	C1	H2	Br3	Cl4	Cl5
C1		1.0922	1.9857	1.8488	1.8488
H2	1.0922		2.5381	2.4174	2.4174
Br3	1.9857	2.5381		3.1627	3.1627
Cl4	1.8488	2.4174	3.1627		3.0545
Cl5	1.8488	2.4174	3.1627	3.0545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.519	H2	C1	Cl4	107.781
H2	C1	Cl5	107.781	Br3	C1	Cl4	111.085
Br3	C1	Cl5	111.085	Cl4	C1	Cl5	111.396

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

using model chemistry: PBEPBE/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	-0.712
2	H	0.312
3	Br	0.161
4	Cl	0.119
5	Cl	0.119

	x	y	z	Total
	-0.955	1.136	0.000	1.484
CHELPG
AIM
ESP

	x	y	z
x	4.971	2.409	0.000
y	2.409	6.708	0.000
z	0.000	0.000	7.309

<r²>	248.921
(<r²>)^1/2	15.777

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

using model chemistry: PBEPBE/6-31G

States and conformations

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