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	hartrees
Energy at 0K	-3071.299484
Energy at 298.15K	-3071.304755
HF Energy	-3071.299484
Nuclear repulsion energy	219.663706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3009	3.60
2	A'	1446	1390	0.07
3	A'	1251	1203	46.24
4	A'	745	716	100.81
5	A'	636	612	23.15
6	A'	229	220	0.28
7	A"	3212	3088	0.36
8	A"	1149	1105	0.00
9	A"	859	826	2.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.008	0.000
Br2	0.842	-0.708	0.000
Cl3	-1.770	0.921	0.000
H4	0.312	1.536	0.898
H5	0.312	1.536	-0.898

	C1	Br2	Cl3	H4	H5
C1		1.9113	1.7720	1.0872	1.0872
Br2	1.9113		3.0779	2.4745	2.4745
Cl3	1.7720	3.0779		2.3492	2.3492
H4	1.0872	2.4745	2.3492		1.7950
H5	1.0872	2.4745	2.3492	1.7950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.311	Br2	C1	H4	108.049
Br2	C1	H5	108.049	Cl3	C1	H4	108.096
Cl3	C1	H5	108.096	H4	C1	H5	111.282

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.367
2	Br	0.025
3	Cl	-0.095
4	H	0.218
5	H	0.218

	x	y	z	Total
	0.904	1.295	0.000	1.579
CHELPG
AIM
ESP

	x	y	z
x	7.528	-1.340	0.000
y	-1.340	6.421	0.000
z	0.000	0.000	4.851

<r²>	145.499
(<r²>)^1/2	12.062

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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