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	hartrees
Energy at 0K	-3533.156325
Energy at 298.15K	-3533.160694
HF Energy	-3533.156325
Nuclear repulsion energy	393.041895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3075	0.10
2	A'	1215	1169	41.44
3	A'	715	688	146.00
4	A'	603	580	30.50
5	A'	336	323	0.07
6	A'	224	216	0.14
7	A"	1271	1223	23.68
8	A"	753	725	185.40
9	A"	218	210	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.666	-0.151	0.000
H2	-1.576	0.437	0.000
Br3	0.806	1.125	0.000
Cl4	-0.666	-1.144	1.465
Cl5	-0.666	-1.144	-1.465

	C1	H2	Br3	Cl4	Cl5
C1		1.0834	1.9480	1.7699	1.7699
H2	1.0834		2.4792	2.3398	2.3398
Br3	1.9480	2.4792		3.0761	3.0761
Cl4	1.7699	2.3398	3.0761		2.9298
Cl5	1.7699	2.3398	3.0761	2.9298

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.205	H2	C1	Cl4	107.736
H2	C1	Cl5	107.736	Br3	C1	Cl4	111.570
Br3	C1	Cl5	111.570	Cl4	C1	Cl5	111.715

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

using model chemistry: B3PW91/6-311G*

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	-0.517
2	H	0.352
3	Br	0.076
4	Cl	0.045
5	Cl	0.045

	x	y	z	Total
	-0.895	0.734	0.000	1.157
CHELPG
AIM
ESP

	x	y	z
x	5.630	2.000	0.000
y	2.000	7.327	0.000
z	0.000	0.000	7.714

<r²>	235.978
(<r²>)^1/2	15.362

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

using model chemistry: B3PW91/6-311G*

States and conformations

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