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	hartrees
Energy at 0K	-3533.421052
Energy at 298.15K	-3533.425369
HF Energy	-3533.421052
Nuclear repulsion energy	392.244587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3078	2.82
2	A'	1191	1154	32.57
3	A'	695	674	116.64
4	A'	590	572	31.33
5	A'	325	315	0.14
6	A'	217	210	0.09
7	A"	1234	1195	18.22
8	A"	731	708	145.06
9	A"	211	204	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.674	-0.146	0.000
H2	-1.576	0.447	0.000
Br3	0.815	1.123	0.000
Cl4	-0.674	-1.143	1.466
Cl5	-0.674	-1.143	-1.466

	C1	H2	Br3	Cl4	Cl5
C1		1.0792	1.9557	1.7731	1.7731
H2	1.0792		2.4841	2.3432	2.3432
Br3	1.9557	2.4841		3.0822	3.0822
Cl4	1.7731	2.3432	3.0822		2.9320
Cl5	1.7731	2.3432	3.0822	2.9320

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.250	H2	C1	Cl4	107.988
H2	C1	Cl5	107.988	Br3	C1	Cl4	111.405
Br3	C1	Cl5	111.405	Cl4	C1	Cl5	111.541

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

using model chemistry: B3LYP/aug-cc-pVQZ

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	-0.355
2	H	0.432
3	Br	0.125
4	Cl	-0.101
5	Cl	-0.101

	x	y	z	Total
	-0.835	0.559	0.000	1.005
CHELPG
AIM
ESP

	x	y	z
x	8.797	1.787	0.000
y	1.787	10.224	0.000
z	0.000	0.000	10.379

<r²>	236.669
(<r²>)^1/2	15.384

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

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

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