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	hartrees
Energy at 0K	-3532.421512
Energy at 298.15K	-3532.425769
HF Energy	-3532.421512
Nuclear repulsion energy	389.645454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3102	3084	0.32
2	A'	1124	1117	32.69
3	A'	679	675	139.02
4	A'	573	569	47.17
5	A'	320	318	0.22
6	A'	211	210	0.25
7	A"	1164	1157	17.89
8	A"	718	714	182.43
9	A"	206	205	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.678	-0.148	0.000
H2	-1.597	0.460	0.000
Br3	0.820	1.129	0.000
Cl4	-0.678	-1.150	1.477
Cl5	-0.678	-1.150	-1.477

	C1	H2	Br3	Cl4	Cl5
C1		1.1018	1.9684	1.7845	1.7845
H2	1.1018		2.5077	2.3699	2.3699
Br3	1.9684	2.5077		3.1012	3.1012
Cl4	1.7845	2.3699	3.1012		2.9534
Cl5	1.7845	2.3699	3.1012	2.9534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.063	H2	C1	Cl4	108.046
H2	C1	Cl5	108.046	Br3	C1	Cl4	111.360
Br3	C1	Cl5	111.360	Cl4	C1	Cl5	111.692

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.221
2	H	0.163
3	Br	0.029
4	Cl	0.014
5	Cl	0.014

	x	y	z	Total
	-0.856	0.581	0.000	1.034
CHELPG
AIM
ESP

	x	y	z
x	5.759	2.034	0.000
y	2.034	7.321	0.000
z	0.000	0.000	7.634

<r²>	238.776
(<r²>)^1/2	15.452

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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