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	hartrees
Energy at 0K	-3071.216083
Energy at 298.15K	-3071.221370
HF Energy	-3071.216083
Nuclear repulsion energy	218.111343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3012	3.70
2	A'	1473	1403	0.05
3	A'	1287	1226	67.56
4	A'	763	726	109.13
5	A'	629	599	26.89
6	A'	231	220	0.31
7	A"	3252	3097	0.93
8	A"	1178	1122	0.00
9	A"	880	838	2.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.017	0.000
Br2	0.842	-0.722	0.000
Cl3	-1.772	0.948	0.000
H4	0.325	1.533	0.899
H5	0.325	1.533	-0.899

	C1	Br2	Cl3	H4	H5
C1		1.9328	1.7737	1.0863	1.0863
Br2	1.9328		3.1026	2.4825	2.4825
Cl3	1.7737	3.1026		2.3556	2.3556
H4	1.0863	2.4825	2.3556		1.7983
H5	1.0863	2.4825	2.3556	1.7983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.595	Br2	C1	H4	107.279
Br2	C1	H5	107.279	Cl3	C1	H4	108.503
Cl3	C1	H5	108.503	H4	C1	H5	111.737

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

using model chemistry: wB97X-D/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	-0.399
2	Br	-0.097
3	Cl	0.029
4	H	0.233
5	H	0.233

	x	y	z	Total
	0.972	1.479	0.000	1.770
CHELPG
AIM
ESP

	x	y	z
x	7.332	-1.391	0.000
y	-1.391	6.375	0.000
z	0.000	0.000	4.714

<r²>	147.865
(<r²>)^1/2	12.160

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

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