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	hartrees
Energy at 0K	-3070.561254
Energy at 298.15K	-3070.566450
HF Energy	-3070.561254
Nuclear repulsion energy	215.906607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3066	3031	3.48
2	A'	1406	1390	0.17
3	A'	1227	1213	61.30
4	A'	705	697	118.81
5	A'	584	578	45.17
6	A'	219	216	0.21
7	A"	3153	3117	0.79
8	A"	1126	1113	0.01
9	A"	838	829	3.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.025	0.000
Br2	0.847	-0.737	0.000
Cl3	-1.783	0.974	0.000
H4	0.333	1.537	0.909
H5	0.333	1.537	-0.909

	C1	Br2	Cl3	H4	H5
C1		1.9549	1.7842	1.0952	1.0952
Br2	1.9549		3.1384	2.5020	2.5020
Cl3	1.7842	3.1384		2.3715	2.3715
H4	1.0952	2.5020	2.3715		1.8179
H5	1.0952	2.5020	2.3715	1.8179

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	114.064	Br2	C1	H4	106.818
Br2	C1	H5	106.818	Cl3	C1	H4	108.514
Cl3	C1	H5	108.514	H4	C1	H5	112.183

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

using model chemistry: PBEPBEultrafine/6-31+G**

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	-0.481
2	Br	-0.068
3	Cl	0.062
4	H	0.243
5	H	0.243

	x	y	z	Total
	0.895	1.426	0.000	1.683
CHELPG
AIM
ESP

	x	y	z
x	7.889	-1.592	0.000
y	-1.592	6.794	0.000
z	0.000	0.000	4.957

<r²>	150.750
(<r²>)^1/2	12.278

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

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

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