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	hartrees
Energy at 0K	-3533.283216
Energy at 298.15K	-3533.287528
HF Energy	-3533.283216
Nuclear repulsion energy	389.898463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3085	0.33
2	A'	1171	1136	37.82
3	A'	696	675	136.34
4	A'	587	569	34.44
5	A'	325	315	0.21
6	A'	217	210	0.09
7	A"	1211	1174	20.96
8	A"	736	714	166.93
9	A"	212	205	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.676	-0.146	0.000
H2	-1.590	0.453	0.000
Br3	0.818	1.129	0.000
Cl4	-0.676	-1.150	1.476
Cl5	-0.676	-1.150	-1.476

	C1	H2	Br3	Cl4	Cl5
C1		1.0926	1.9650	1.7851	1.7851
H2	1.0926		2.5012	2.3629	2.3629
Br3	1.9650	2.5012		3.0998	3.0998
Cl4	1.7851	2.3629	3.0998		2.9524
Cl5	1.7851	2.3629	3.0998	2.9524

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.244	H2	C1	Cl4	107.962
H2	C1	Cl5	107.962	Br3	C1	Cl4	111.414
Br3	C1	Cl5	111.414	Cl4	C1	Cl5	111.576

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

using model chemistry: B3LYP/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	-0.161
2	H	0.148
3	Br	0.020
4	Cl	-0.004
5	Cl	-0.004

	x	y	z	Total
	-0.865	0.647	0.000	1.081
CHELPG
AIM
ESP

	x	y	z
x	5.634	1.953	0.000
y	1.953	7.135	0.000
z	0.000	0.000	7.420

<r²>	238.640
(<r²>)^1/2	15.448

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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