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	hartrees
Energy at 0K	-3073.785123
Energy at 298.15K	-3073.790354
HF Energy	-3073.785123
Nuclear repulsion energy	216.662251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	3024	4.08
2	A'	1451	1403	0.01
3	A'	1250	1209	53.23
4	A'	716	692	101.55
5	A'	594	575	38.63
6	A'	222	215	0.20
7	A"	3209	3102	0.33
8	A"	1146	1108	0.01
9	A"	854	826	2.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.030	0.000
Br2	0.845	-0.733	0.000
Cl3	-1.777	0.965	0.000
H4	0.326	1.536	0.898
H5	0.326	1.536	-0.898

	C1	Br2	Cl3	H4	H5
C1		1.9543	1.7785	1.0811	1.0811
Br2	1.9543		3.1236	2.4942	2.4942
Cl3	1.7785	3.1236		2.3573	2.3573
H4	1.0811	2.4942	2.3573		1.7959
H5	1.0811	2.4942	2.3573	1.7959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.521	Br2	C1	H4	106.964
Br2	C1	H5	106.964	Cl3	C1	H4	108.570
Cl3	C1	H5	108.570	H4	C1	H5	112.321

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.123
2	Br	-0.069
3	Cl	-0.101
4	H	0.147
5	H	0.147

	x	y	z	Total
	0.816	1.393	0.000	1.614
CHELPG
AIM
ESP

	x	y	z
x	7.614	-1.621	0.000
y	-1.621	6.655	0.000
z	0.000	0.000	4.520

<r²>	149.505
(<r²>)^1/2	12.227

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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