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	hartrees
Energy at 0K	-3073.795871
Energy at 298.15K	-3073.801156
HF Energy	-3073.795871
Nuclear repulsion energy	218.909324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3149	3.15
2	A'	1464	1464	0.19
3	A'	1256	1256	48.57
4	A'	759	759	96.65
5	A'	633	633	23.07
6	A'	230	230	0.24
7	A"	3231	3231	0.95
8	A"	1153	1153	0.00
9	A"	869	869	2.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.019	0.000
Br2	0.839	-0.719	0.000
Cl3	-1.765	0.940	0.000
H4	0.321	1.534	0.896
H5	0.321	1.534	-0.896

	C1	Br2	Cl3	H4	H5
C1		1.9297	1.7666	1.0817	1.0817
Br2	1.9297		3.0872	2.4787	2.4787
Cl3	1.7666	3.0872		2.3463	2.3463
H4	1.0817	2.4787	2.3463		1.7913
H5	1.0817	2.4787	2.3463	1.7913

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.203	Br2	C1	H4	107.423
Br2	C1	H5	107.423	Cl3	C1	H4	108.529
Cl3	C1	H5	108.529	H4	C1	H5	111.787

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

using model chemistry: wB97X-D/cc-pVQZ

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	-0.100
2	Br	-0.046
3	Cl	-0.055
4	H	0.101
5	H	0.101

	x	y	z	Total
	0.856	1.359	0.000	1.606
CHELPG
AIM
ESP

	x	y	z
x	8.111	-1.458	0.000
y	-1.458	7.129	0.000
z	0.000	0.000	5.320

<r²>	146.600
(<r²>)^1/2	12.108

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

using model chemistry: wB97X-D/cc-pVQZ

States and conformations

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