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	hartrees
Energy at 0K	-3073.786994
Energy at 298.15K
HF Energy	-3073.786994
Nuclear repulsion energy	218.658781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3146	3146	2.82	96.04	0.05	0.09
2	A'	1463	1463	0.18	7.91	0.58	0.74
3	A'	1265	1265	49.37	1.23	0.12	0.22
4	A'	757	757	96.72	4.09	0.42	0.60
5	A'	634	634	23.09	18.56	0.10	0.18
6	A'	229	229	0.24	3.87	0.34	0.51
7	A"	3227	3227	1.30	44.30	0.75	0.86
8	A"	1162	1162	0.00	1.33	0.75	0.86
9	A"	865	865	2.34	0.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.020	0.000
Br2	0.841	-0.719	0.000
Cl3	-1.768	0.939	0.000
H4	0.320	1.535	0.896
H5	0.320	1.535	-0.896

	C1	Br2	Cl3	H4	H5
C1		1.9313	1.7699	1.0818	1.0818
Br2	1.9313		3.0910	2.4806	2.4806
Cl3	1.7699	3.0910		2.3489	2.3489
H4	1.0818	2.4806	2.3489		1.7917
H5	1.0818	2.4806	2.3489	1.7917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.188	Br2	C1	H4	107.457
Br2	C1	H5	107.457	Cl3	C1	H4	108.492
Cl3	C1	H5	108.492	H4	C1	H5	111.808

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

using model chemistry: wB97X-D/daug-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	0.075
2	Br	-0.357
3	Cl	-0.525
4	H	0.403
5	H	0.403

	x	y	z	Total
	0.858	1.346	0.000	1.596
CHELPG
AIM
ESP

	x	y	z
x	8.685	-1.375	0.000
y	-1.375	7.733	0.000
z	0.000	0.000	6.151

<r²>	146.937
(<r²>)^1/2	12.122

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

using model chemistry: wB97X-D/daug-cc-pVTZ

States and conformations

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