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	hartrees
Energy at 0K	-917.310534
Energy at 298.15K
HF Energy	-917.310534
Nuclear repulsion energy	166.671032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3074	3074	5.90	99.95	0.06	0.11
2	A'	1415	1415	0.06	8.98	0.72	0.84
3	A'	1217	1217	51.51	1.26	0.32	0.49
4	A'	681	681	103.42	4.35	0.31	0.47
5	A'	563	563	54.26	14.54	0.14	0.25
6	A'	216	216	0.16	6.70	0.42	0.59
7	A"	3160	3160	0.00	49.76	0.75	0.86
8	A"	1117	1117	0.01	3.53	0.75	0.86
9	A"	835	835	2.77	1.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.035	0.000
Br2	0.845	-0.741	0.000
Cl3	-1.780	0.978	0.000
H4	0.330	1.538	0.904
H5	0.330	1.538	-0.904

	C1	Br2	Cl3	H4	H5
C1		1.9666	1.7805	1.0860	1.0860
Br2	1.9666		3.1378	2.5045	2.5045
Cl3	1.7805	3.1378		2.3628	2.3628
H4	1.0860	2.5045	2.3628		1.8086
H5	1.0860	2.5045	2.3628	1.8086

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.638	Br2	C1	H4	106.676
Br2	C1	H5	106.676	Cl3	C1	H4	108.592
Cl3	C1	H5	108.592	H4	C1	H5	112.748

All results from a given calculation for CH₂BrCl (Methane, bromochloro-)

using model chemistry: B97D3/cc-pVTZ-PP

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	-0.130
2	Br	-0.053
3	Cl	-0.097
4	H	0.140
5	H	0.140

	x	y	z	Total
	0.795	1.335	0.000	1.554
CHELPG
AIM
ESP

	x	y	z
x	7.907	-1.665	0.000
y	-1.665	6.833	0.000
z	0.000	0.000	4.717

<r²>	137.597
(<r²>)^1/2	11.730

All results from a given calculation for CH2BrCl (Methane, bromochloro-)

using model chemistry: B97D3/cc-pVTZ-PP

States and conformations

All results from a given calculation for CH₂BrCl (Methane, bromochloro-)