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	hartrees
Energy at 0K	-3073.676828
Energy at 298.15K	-3073.682047
HF Energy	-3073.676828
Nuclear repulsion energy	215.719487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	3028	4.97
2	A'	1418	1376	0.05
3	A'	1229	1193	56.97
4	A'	717	696	107.53
5	A'	593	576	39.39
6	A'	223	216	0.19
7	A"	3214	3117	0.12
8	A"	1126	1092	0.01
9	A"	839	814	3.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.031	0.000
Br2	0.849	-0.735	0.000
Cl3	-1.786	0.968	0.000
H4	0.329	1.544	0.908
H5	0.329	1.544	-0.908

	C1	Br2	Cl3	H4	H5
C1		1.9591	1.7875	1.0940	1.0940
Br2	1.9591		3.1375	2.5081	2.5081
Cl3	1.7875	3.1375		2.3731	2.3731
H4	1.0940	2.5081	2.3731		1.8164
H5	1.0940	2.5081	2.3731	1.8164

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.662	Br2	C1	H4	107.030
Br2	C1	H5	107.030	Cl3	C1	H4	108.477
Cl3	C1	H5	108.477	H4	C1	H5	112.236

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

using model chemistry: B3LYPultrafine/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	-0.107
2	Br	-0.053
3	Cl	-0.074
4	H	0.117
5	H	0.117

	x	y	z	Total
	0.870	1.340	0.000	1.598
CHELPG
AIM
ESP

	x	y	z
x	6.550	-1.575	0.000
y	-1.575	5.625	0.000
z	0.000	0.000	3.435

<r²>	150.304
(<r²>)^1/2	12.260

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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