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	hartrees
Energy at 0K	-916.512437
Energy at 298.15K
HF Energy	-916.512437
Nuclear repulsion energy	169.031451

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'	3145	3145	3.84	96.19	0.06	0.11
2	A'	1453	1453	0.07	8.61	0.71	0.83
3	A'	1254	1254	50.05	1.17	0.26	0.42
4	A'	756	756	100.78	4.05	0.51	0.68
5	A'	625	625	29.45	14.93	0.13	0.23
6	A'	227	227	0.21	5.21	0.44	0.61
7	A"	3228	3228	0.54	47.65	0.75	0.86
8	A"	1154	1154	0.01	3.46	0.75	0.86
9	A"	859	859	2.97	1.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.020	0.000
Br2	0.837	-0.723	0.000
Cl3	-1.761	0.948	0.000
H4	0.326	1.529	0.897
H5	0.326	1.529	-0.897

	C1	Br2	Cl3	H4	H5
C1		1.9329	1.7622	1.0820	1.0820
Br2	1.9329		3.0885	2.4776	2.4776
Cl3	1.7622	3.0885		2.3443	2.3443
H4	1.0820	2.4776	2.3443		1.7941
H5	1.0820	2.4776	2.3443	1.7941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.328	Br2	C1	H4	107.122
Br2	C1	H5	107.122	Cl3	C1	H4	108.658
Cl3	C1	H5	108.658	H4	C1	H5	112.006

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

using model chemistry: mPW1PW91/cc-pVTZ-PP

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	-0.116
2	Br	-0.052
3	Cl	-0.103
4	H	0.135
5	H	0.135

	x	y	z	Total
	0.841	1.330	0.000	1.574
CHELPG
AIM
ESP

	x	y	z
x	7.566	-1.484	0.000
y	-1.484	6.562	0.000
z	0.000	0.000	4.629

<r²>	134.189
(<r²>)^1/2	11.584

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

using model chemistry: mPW1PW91/cc-pVTZ-PP

States and conformations

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