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	hartrees
Energy at 0K	-3073.787106
Energy at 298.15K
HF Energy	-3073.787106
Nuclear repulsion energy	216.717586

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'	3129	3129	2.77	98.50	0.05	0.09
2	A'	1450	1450	0.03	8.43	0.58	0.74
3	A'	1249	1249	51.05	1.36	0.13	0.23
4	A'	712	712	100.77	4.81	0.30	0.47
5	A'	595	595	37.66	18.85	0.11	0.20
6	A'	222	222	0.18	4.65	0.34	0.50
7	A"	3209	3209	1.23	46.42	0.75	0.86
8	A"	1145	1145	0.00	1.22	0.75	0.86
9	A"	854	854	2.33	0.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.029	0.000
Br2	0.845	-0.731	0.000
Cl3	-1.779	0.961	0.000
H4	0.324	1.536	0.898
H5	0.324	1.536	-0.898

	C1	Br2	Cl3	H4	H5
C1		1.9531	1.7798	1.0809	1.0809
Br2	1.9531		3.1224	2.4942	2.4942
Cl3	1.7798	3.1224		2.3573	2.3573
H4	1.0809	2.4942	2.3573		1.7960
H5	1.0809	2.4942	2.3573	1.7960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.458	Br2	C1	H4	107.050
Br2	C1	H5	107.050	Cl3	C1	H4	108.499
Cl3	C1	H5	108.499	H4	C1	H5	112.358

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

using model chemistry: B3LYP/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	-0.054
2	Br	-0.234
3	Cl	-0.444
4	H	0.366
5	H	0.366

	x	y	z	Total
	0.817	1.354	0.000	1.581
CHELPG
AIM
ESP

	x	y	z
x	8.980	-1.515	0.000
y	-1.515	7.962	0.000
z	0.000	0.000	6.241

<r²>	149.557
(<r²>)^1/2	12.229

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

using model chemistry: B3LYP/daug-cc-pVTZ

States and conformations

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